# Overlay 3

IOp(3/5)

Type of basis set. The same numbers are used for all basis sets, whether intended for use in expanding AOs (IOp(5)) or in expanding the density (IOp(82)).

-1 | Same as 0. |

0 | Minimal STO-2G to STO-6G |

1 | Extended 4-31G,5-31G,6-31G |

2 | Minimal STO-NG (valence functions only) |

3 | Extended LP-N1G (valence basis for coreless Hartree-Fock pseudo-potentials) |

4 | Extended 6-311G (UMP2 frozen core optimized) basis for first row, MacLean-Chandler (12s,9p)–>(631111,52111) for second row. Use IOp(8) to select 5D/6D. |

5 | Split valence N-21G (or NN-21G) basis for first or second row atoms. (Various implementations may omit second row atoms.) See IOp(6) for determination of the number of Gaussians in the inner shell. |

6 | LANL ECP basis sets. IOp(3/6) selects options. |

7 | General; see routine GenBas for input instructions. |

8 | Dunning/Caltech basis sets. Type selected by IOp(3/6). |

9 | Stevens/Basch/Krauss/Jasien/Cundari ECP basis sets for H-Lu. Type selected by IOp(3/6) for H-Ar. Literature citations in CEPPot. |

10 | CBS basis #1 –6-31+g(d,p) on H, He, 6-311+G(2df) on Li – Ne, 6-311+g(3d2f) on Na – Ar. |

11 | CBS basis #2 –6-31G, use daggers if any polarization. |

12 | CBS basis #3 – 6-311++G(2df,2p) on H – Ne, 6-311++g(3d2f) on Na – Ar |

13 | CBS basis #4 –6-31+G(d,p) on H – Si, 6-31+G(df,p) on P, S, Cl |

14 | CBS basis #5 –Large APNO basis set. |

15 | CBS basis #6 –Core correlation basis set. |

16 | Dunning cc basis sets, type selected by IOp(3/6) (=0-4 for V{D,T,Q,5,6}Z) and augmented if IOp(7)=10. IOp(6)=5 for MTsmall basis set. |

17 | Stuttgart/Dresden ECP basis sets. IOp(3/6) specifies type. Literature citations in SDDPot. |

18 | Ahlrichs SV basis sets. |

19 | Ahlrichs TZV basis sets. |

20 | MIDI! basis sets. |

21 | EPR-II basis sets. |

22 | EPR-III basis sets. |

23 | UGBS basis set. |

24 | G3large basis set. |

25 | G3MP2large basis set. |

26 | Coreless: Li,Be 2SDF, B-Ne 2MWB, rest LANL1MB. |

27 | DGauss basis sets, selected by IOp(3/6). |

28 | Auto-generated, useful only for density basis sets. |

29 | Spherical atomic densities: a single highly contracted s-Gaussian for each atom. Only useful for fitting sets. |

30 | One s-Gaussian per atom; dummy basis used for MM. |

31 | G3largeXP basis set. |

32 | G3MP2largeXP basis set. |

33 | G3 basis 1 – "6-31G(d)" basis set. |

34 | G3 basis 2 – "6-31+G(d)" basis set. |

35 | G3 basis 3 – "6-31G(2df,d)" basis set. |

36 | G4 QZ HF basis. |

37 | G4 5Z HF basis. |

38 | G4MP2 TZ HF basis. |

39 | G4MP2 QZ HF basis. |

40 | Weigand Coulomb fitting set. |

41 | Ahlrichs SVP Coulomb fitting basis. |

42 | Ahlrichs TZVP Coulomb fitting basis. |

43 | Ahlrichs/Weigand def2-SV basis. |

44 | Ahlrichs/Weigand def2-TZV basis. |

45 | Ahlrichs/Weigand QZV basis. |

46 | Fitting set matched to AO basis, or error if there is none. Converted here to matched value. |

47 | Fitting set matched to AO basis, or /Auto if there is none. |

IOp(3/6)

Number of Gaussian functions.

N | STO-NG,N-31G,LP-N1G,STO-NG-VALENCE, N-21G. |

Note if IOp(3/5)=3 and IOp(3/6)=8: LP-31G for Li,Be,B,Na,Mg,Al; LP-41G for other row 1 and 2 atoms.

Default options IOp(6)=0

If IOp(3/5)=0 N=3 STO-3G |

If IOp(3/5)=1 N=4 4-31G |

If IOp(3/5)=2 N=3 STO-3G (valence) |

If IOp(3/5)=3 N=3 |

If IOp(3/5)=5 N=3 |

When IOp(5)=7 (general basis), this option is used to control where the basis is taken from.

0 | Read general basis from the input stream. |

1 | Read the general basis from the RW-files and merge with the coordinates in blank common to produce the current basis. |

2 | Read the general basis from the checkpoint file. |

3 | Same as 1, for density basis (generated here from 1). |

4 | Same as 2, for density basis (generated here from 2). |

1x | Read from the alternate file and remove functions/ECPs for inactive atoms. Used for counterpoise calculations, where one wants to modify the basis differently during different steps. |

2x | Read from the other alternate file, saved before the basis is massaged, uncontracted, etc. This option is useful when doing general basis geometry optimizations or properties using a wavefunction on the checkpoint file. If non-standard ECPs are in use, they are read along with the basis set information. |

When IOp(3/5)=6 (LANL basis and potentials) this selects the type.

0 | LANL1 ECP, MBS. |

1 | LANL1 ECP, DZ. |

2 | LANL2 ECP (where available, otherwise LANL1), MBS. |

3 | LANL2 ECP (where available, otherwise LANL1), DZ. |

When IOp(3/5)=8 (Dunning bases) this option selects the type.

0 | Dunning full double-zeta. |

1 | Dunning valence double-zeta. |

2 | WAG basis (Dunning VDZ on first row, SHC ECP on second row). See Rappe, Smedley, and Goddard, J. Phys. Chem. 85, 1662 (1981) and J. Phys. Chem. 85, 3546 (1981). |

When IOp(3/5)=9 (CEP basis) this option selects the type (H-Ar only).

0 | CEP-4G. |

1 | CEP-31G. |

2 | CEP-121G. |

When IOp(3/5)=17 (Stuttgart/Dresden ECP bases) this option selects the type according to:

6 | SDDAll: SDD for Z > 2 |

7 | SDD for Z > 18 with SEG basis for Lanthanides & Actinides, D95 or 6-31G and no ECP otherwise. |

8 | SDDOld: same as SDD with old Lanthanide & Actinide basis. |

When IOp(3/5)=26 (Coreless basis) this selects the choice of basis (the same ECPs are used regardless).

0 | Default (3) |

1 | Primitives which match the ECPs. |

2 | Functions from extended Huckel theory. |

3 | VSTO-4G basis for 1st row, along with LP-31G potential. |

N>3 | Huckel basis for method N-1. |

When IOp(3/5)=27 (DGauss basis sets).

1 | DGDZVP. |

2 | DZVP2. |

3 | DGTZVP. |

4 | DGA1 (fitting basis). |

5 | DGA2 (fitting basis). |

IOp(3/7)

Diffuse and polarization functions.

0 | None. |

1 | D-functions on heavy atoms (2nd row only for 3-21G). |

2 | 2d-functions on heavy atoms (Scaled up and down by a factor of 2 from the standard single-d values). |

3 | One set of d-functions and one set of f-functions on heavy atoms. (indicates an extra tight 2df with ccp basis sets.) |

4 | Two sets of d-functions and one set of f-functions on heavy atoms. |

5 | Three sets of d-functions. |

6 | Three sets of d-functions and one set of f-functions. |

7 | Three sets of d-functions and two sets of f-functions. |

8 | CBS-Q d(f),d,p polarization basis. |

9 | Tight d for VnZ+1 (W1 theory). |

10 | A set of diffuse sp-functions on heavy atoms. |

20 | Augment non-hydrogens only (cc basis sets only). |

30 | maug-: Main group(SP), TM(SP). |

40 | H(SP), Main group(SP), TM(SP). |

50 | Jul- aug: up to LVal on non-H,He. |

60 | Jun- aug: up to LVal-1 on non-H,He. |

70 | May- aug: up to LVal-2 on non-H,He. |

80 | Apr- aug: up to LVal-3 on non-H,He. |

100 | P-functions on hydrogens; interpret first digit as pol level for ugbs. |

200 | 2 sets of p-functions on hydrogens. |

300 | One set of p-functions and one set of d-functions on hydrogens. |

400 | Two sets of p-functions and one set of d-functions on hydrogens. |

500 | Three sets of p-functions. |

600 | Three sets of p-functions and one set of d-functions. |

700 | (2d,d,p) — 2d on 2nd and later atoms, 1d on 1st row atoms. |

1000 | Pople-style basis sets: a diffuse function on hydrogens. Truhlar-style calendar basis sets: inconsistent s and p diffuse functions. |

N000 | Number of times to augment (cc-pvxz basis sets). |

M0000 | Maximum L for diffuse functions is L(valence)-M. |

IOp(3/8)

Selection of pure/Cartesian functions.

0 | Selection determined by the basis | |

N-31G | 6D/7F | |

N-311G | 5D/7F | |

N-21G* | 5D | |

STO-NG* | 5D | |

LP-N1G* | 5D | |

LP-NIG** | 5D | |

General basis | 5D/7F | |

1 | Force | 5D |

2 | Force | 6DF |

10 | Force | 7F |

20 | Force | 10F |

IOp(3/9)

L308: Where to store dipole velocity integrals.

0 | Usual place (572). |

-1 | Write over the dipole length integrals (518). |

N | Store in RWF N. |

IOp(3/10)

Modification of internally stored bases (default 12000).

0 | None. |

1 | Read in general basis data in addition to setting up a standard basis. |

10 | Massage the data in Common /B/ and Common /Mol/. |

20 | Massage the data in Common /B/ and Common /Mol/, but don’t change ian if nuc charge changed. |

100 | Add ghost atoms to /B/ so that every shell is on a separate center. |

1000 | Split S=P AO basis shells into separate S and P shells. |

2000 | Do not split S=P AO shells. |

10000 | Split S=P=D=… AO shells into S=P, D, F, … |

20000 | Do not split AO S=P=D… shells. |

100000 | Uncontract the AO basis and removes duplicate primitives. |

200000 | Uncontract the density basis and removes duplicate primitives. |

300000 | Uncontract both basis sets and removes duplicate primitives. |

400000 | Same as 1 but don’t remove the duplicates. |

500000 | Same as 2 but don’t remove the duplicates. |

600000 | Same as 3 but don’t remove the duplicates from the AO basis. |

700000 | Same as 3 but don’t remove the duplicates from the density basis. |

800000 | Same as 3 but don’t remove the duplicates from both bases. |

1000000 | Modification 1 for Fermi-contact spin-spin coupling. |

2000000 | Modification 2 for Fermi-contact spin-spin coupling. |

IOp(3/11)

Control of two-electron integral storage format.

0 | Regular integral format is used. |

1 | Raffenetti ‘1’ integral format is used. Can only be used with the closed shell SCF. |

2 | Raffenetti ‘2’ integral format. Suitable for use with the open shell (UHF) SCF. |

3 | Raffenetti ‘3’ integral format. Suitable for use with open shell RHF SCF and the post-SCF procedures, but not yet accepted by them. |

9 | Use ILSW to decide between Raffenetti 1 and 2. |

IOp(3/12)

Flag for semi-empirical runs, to account for sparkles, translation vectors and d functions properly.

1 | CNDO |

2 | INDO |

3 | ZINDO/1 |

4 | ZINDO/S |

5 | MINDO3 |

6 | MNDO |

7 | AM1 |

8 | PM3 |

9 | DFTB |

10 | PM6 |

11 | PDDG |

IOp(3/13)

Nuclear center whose Fermi contact terms are to be added to the core Hamiltonian. The magnitude is specified by IOp(3/15).

IOp(3/14)

Addition of electrostatic integrals to core Hamiltonian.

0 | No. |

-1x | SCRF calculation — multiply moments by fudge factor for charged species. |

-7 | Same as 0. |

-6 | Read coefficients of field, starting with electric field, up through 34 elements (hexadecapoles) in free format, blank terminated. |

-5 | Read components of electric field only from /Gen/ on checkpoint file. |

-4 | Read components of moments off RWF 521 on checkpoint file. |

-3 | Read components of electric field only from /Gen/. |

-2 | Read components of moments off RWF 521. |

-1 | Yes, read 12 cards with x,y,z components of electric field, followed by xx,yy,zz,xy,xz,yz electric field gradient, xxx, yyy, zzz, xyy, xxy, xxz, xzz, yzz, yyz, xyz field second derivatives, and xxxx, yyyy, zzzz, xxxy, xxxz, yyyx, yyyz, zzzx, zzzy, xxyy, xxzz, yyzz, xxyz, yyxz, zzxy field third derivatives in format (3D20.10). (These correspond to dipole, quadrupole, octupole, and hexadecapole perturbations). |

1-34 | Just component number n in the above order with magnitude given by IOp(3/15). |

The nuclear repulsion energy is also modified appropriately,

and the electric field is stored in Gen(2-4).

IOp(3/15)

Magnitude of electric field.

0 | Default. |

N | N * 0.0001. |

IOp(3/16)

Pseudopotential option

0 | Default. ECPs if defined with the basis set. |

1 | Yes, read if general basis. |

2 | No. |

00 | Default (10). |

10 | Read ECPs for QM atoms. |

20 | Read ECPs for EE charge centers only. |

30 | Read two input sections, for QM then EE charge centers. |

000 | Default (100). |

100 | Spin-orbit ECP coefficients are used as-is, appropriate for published Stuttgart potentials. |

200 | Spin-orbit ECP coefficients are scaled by 2/(2l+1), appropriate for CRENBL potentials. |

IOp(3/17)

Specification of pseudo-potentials

-2 | Same as 0. |

-1 | Read potential in old format. |

0 | Default, based on IOp(3/5). |

1 | Use internally stored ‘coreless Hartree-Fock’. |

2 | Goddard/Smedley SECE/SHC potentials. |

3 | Stevens/Basch/Krauss CEP potentials. |

4 | LANL1 potentials. |

5 | LANL2 potentials. |

6-7 | Unused. |

8 | Read in from cards (see pinput for details). |

9 | Dresden/Stuttgart potentials – SDD combination. |

10 | Dresden/Stuttgart potentials – SDD for Z > 18, D95V, no ECP otherwise. |

11 | Dresden/Stuttgart potentials –SDF. |

12 | Dresden/Stuttgart potentials –SHF. |

13 | Dresden/Stuttgart potentials –MDF. |

14 | Dresden/Stuttgart potentials – MHF (first set). |

15 | Dresden/Stuttgart potentials – MHF (second set). |

16 | Dresden/Stuttgart potentials – MWB (first set). |

17 | Dresden/Stuttgart potentials – MWB (second set). |

18 | Dresden/Stuttgart potentials – MWB (third set). |

19 | Pseudopotentials for all coreless basis. |

20 | Alternative potentials for coreless basis. |

21 | Psuedopotentials for the def2SV, def2TZV, and QZV basis sets. |

IOp(3/18)

Printing of pseudo-potentials

0 | Print only when input is from cards or if GFPrint was specified. |

1 | Print. |

2 | Don’t print. |

IOp(3/19)

Specification of substitution potential types.

0 | Don’t use any substitution potentials. |

N | Replace the standard potential of this run (EG.CHF), with a substitution potential of type n wherever such substitution potential exists. |

IOp(3/20)

Size of buffers for integral file.

0 | Default (Machine dependant; 16384 integer words on VAX, 55296 words on Cray). |

N | N integer words. |

IOp(3/21)

Size of buffers for integral derivative file. No longer used.

0 | Default (3200 integer words). |

N | N integer words. |

IOp(3/22)

L312: Control of the pre-cutoff in the two-electron d-integral program.

0 | No pre-cutoff. |

1 | Pre-cutoffs designed for the 6-31G* basis. |

IOp(3/23)

Disable use of certain basis functions.

0 | Use all basis functions. |

1 | Read in a list of basis function numbers in Format (10I5), terminated by a blank line, and set their diagonal core Hamiltonian elements to +100.0. |

IOp(3/24)

Printing of Gaussian function table.

0 | Default (don’t print). |

1 | Print old-fashioned table. |

10 | Print as GenBas input. |

100 | Print in more readable format. |

1000 | Print shell coordinates. |

00000 | Print AO basis using default primitive normalization. |

10000 | Print AO basis using coefficients of raw primitives. |

20000 | Print AO basis using coefficients of AO normalized primitives. |

30000 | Print AO basis using coefficients of J normalized primitives. |

000000 | Print density basis using default primitive normalization. |

100000 | Print density using coefficients of raw primitives. |

200000 | Print density using coefficients of AO normalized primitives. |

300000 | Print density using coefficients of J normalized primitives. |

IOp(3/25)

Number of last two electron integral links.

-2 | Use integrals from a previous job read /IBF/ from the checkpoint file. |

-1 | We are re-using integrals produced earlier in the current calculation; use the /IBF/ already on the RWF. |

0 | We are not using two-electron integrals. |

1 | Direct SCF. |

>0 | Link number. |

IOp(3/26)

Accuracy option.

0 | Default. Integrals are computed to 10^{-10} accuracy. |

1 | Test. Do all integrals as well as possible in L311. |

2 | STO-3G. Use old very inaccurate cutoffs in link 311. |

10 | Test. Do all integrals as well as possible in L314. |

20 | Sleazy. Use looser cutoffs in L314. |

IOp(3/27)

Computing and storing of small two-electron integrals.

0 | Discard integrals with magnitude less than 10^{-12}. |

N | Discard integrals with magnitude less than 10^{-N}. |

IOp(3/28)

Special SP code control.

0 | Default, use IsAlg. |

1 | All integrals with d’s — L311 does nothing. |

2 | SP integrals in link 311, d and higher elsewhere. |

3 | All integrals done in L314 using Prism. |

IOp(3/29)

L302: Accuracy.

0 | Default (10^{-13}). |

N | 10^{-N}. |

IOp(3/30)

Control of two-electron integral symmetry.

0 | Two-electron integral symmetry is turned off. |

1 | Two-electron integral symmetry is turned on. Note, however, the SET2E will interrogate ILSW to see if the symmetry RW-files exist. If they don’t, symmetry has been turned off elsewhere, and SET2E will also turn it off here. |

IOp(3/31)

Use of symmetry in computing gradient (Obsolete).

IOp(3/32)

Whether to check the eigenvalues of the overlap matrix.

0 | Default (205). |

1 | Yes. |

2 | No. |

3 | Yes, and reduce expansion space if linear dependence is found (NYI). |

4 | Yes, and use Schmidt orthogonalization to reduce expansion space. |

5 | Yes, using SVD to reduce expansion space. |

6 | Set up SAOs as with 5 but using diagonalization instead of SVD. |

9 | Set up a unit matrix for the transformation. |

100 | Try to make the new set of vectors as much like the previous set, if any. |

200 | Do SVD ignoring the previous orthonormal set, if any. |

1000 | Use schmidt orthogonalized to match to previous o.n. set. |

2000 | Use symmetric orthogonalization with Jacobi diagonalization to match to previous o.n. set. |

10000 | Check orthonormality of generated set in RAOMat. |

20000 | Do not check orthonormality of generated set in RAOMat. |

IOp(3/33)

Integral package printing.

0 | No integrals are printed. |

1 | Print one-electron integrals. |

3 | Print two-electron integrals in standard format. |

4 | Print two-electron integrals in debug format. |

5 | Combination of 1 and 3. |

6 | Combination of 1 and 4. |

IOp(3/34)

Dump option.

0 | No dump. |

1 | Control words printed (as usual). |

2 | Additionally, Common/B/ is dumped at the beginning of each integral link. |

3 | Additionally, the integrals are printed (standard format). |

IOp(3/36)

L303, L308: Matrices to compute.

-1 | None. |

0 | Default (dipole). |

1 | Dipole. |

2 | Quadrupole. |

3 | Octupole. |

4 | Hexadecapole. |

00 | Default (same as 20). |

10 | Do not compute absolute overlaps. |

20 | Compute absolute overlap over contracted functions. |

30 | Compute absolute overlap over both contracted and over primitive functions. |

000 | Default, same as 100. |

100 | L308 should compute (del r + r del) in addition to Del and r x Del. |

200 | L308 should just Del and r x Del. |

IOp(3/37)

L320: Whether to sort integrals.

0 | Default (No). |

1 | Yes, no longer functional. |

2 | No. |

IOp(3/38)

Algorithm for 1e integrals.

0 | Default in 302, same as 1. |

1 | Prism. |

2 | Rys. |

00 | Default in 308, same as 1. |

10 | Prism. |

20 | Explicit spdf code. |

IOp(3/39)

Initialization of force and force constant RWFs.

0 | Initialize. |

1 | Leave alone. |

IOp(3/41)

Various semi-empirical methods.

0 | No NDDO |

1 | NDDO |

00 | Default use of NDDO beta parameters (arithmetic mean for indo parameters, geometric mean for NDDO/1 or read-in parameters). |

10 | Arithmetic mean in NDDO. |

20 | Geometric mean in NDDO. |

000 | Default parameters (same as 5). |

100 | Read parameters for atomic numbers 1-18 in the order: Scale (D20.12), followed by ((HDiag(J,I),J=1,3),I=1,18) (Format 3D20.12), followed by ((Beta(J,I),J=1,3),I=1,18) |

200 | Read parameters from rwf. |

300 | Read parameters from chk. |

400 | Original INDO/2 Beta and HDiag Parameters. |

500 | GNDDO/1 parametrization. |

0000 | Use STO-3G scale factors. |

1000 | Use Slater’s rules scale factors. |

00000 | Default (unit overlap matrix). |

10000 | Use the unit matrix for the overlap. |

20000 | Use the real overlap matrix. |

100000 | Do CNDO/2. |

200000 | Do INDO/2. |

300000 | Do ZINDO/1 (NYI). |

400000 | Do ZINDO/S. |

500000 | Do MINDO/3 (NYI). |

600000 | Do MNDO. |

700000 | Do AM1. |

800000 | Do PM3. |

900000 | Do PM3MM. |

1000000 | Do Harris functionaL through L511. |

1100000 | Do Harris functional scaling atomic densities for current charge and multiplicity. |

1200000 | Harris XC but regular Coulomb iteration. |

1300000 | Harris (XC and atomic densities) through regular code. |

1400000 | Regular SCF with separate K, for testing. |

1500000 | J as usual but NDDO for K. |

1600000 | Used internally as part of 15. |

1700000 | DFT-SCTB with tabulated parameters. |

1800000 | DFT-SCTB with analytic expressions. |

1900000 | EHT-SC. |

2000000 | Set 2e terms to zero. |

2100000 | Harris XC and DFTB-style charge iteration. |

2200000 | Harris XC and improved DFTB-style charge iteration. |

2300000 | PM6PFD with overlap. |

2400000 | PM6PFD with overlap and Harris XC. |

2500000 | PM6PFD with overlap and approximate XC. |

2600000 | NDDO with Mayer Bond Order correlation corrections. |

27-38 | Prefix reserved for other methods with 2e integrals. |

3900000 | PM6. |

4000000 | PMDDG. |

41 | PM6E. |

42 | PM7. |

43 | PM6 with T transformed to OAO. |

44 | PM7TS. |

45 | PM7MOPAC. |

46-98 | Prefix assumed to be ZDO methods. |

9900000 | External program |

100- | Prefix assumed to be MM methods. |

IOp(3/42)

L317: How to form NDDO core hamiltonian.

0 | Default (same as 1). |

1 | Read the integrals sequentially. |

2 | Load all the integrals into memory. |

IOp(3/43)

Handling of background charge distribution.

00 | Same as 11. |

1 | Consider external charges. |

2 | Do not consider external charges. |

10 | Consider self-consistent solvent charges. |

20 | Do not consider self-consistent solvent charges. |

IOp(3/44)

L318: Using Integral rejection.

0 | Keep all integrals. |

1 | neglect four center transformed integrals. |

2 | neglect four center and 3 center (ab|ac) integrals. |

3 | neglect four center and three center (0,0) integrals. |

4 | NDDO approximation — no (ab|xx) and no <a|X|b> |

5 | NDDO on 2e and V ints only — T and S unchanged. |

6 | Do not transform 2e integrals, only 1e. |

IOp(3/45)

L318: Transformation matrix.

0 | Use S^{-1/2}. |

1 | Just orthogonalize functions on the same center. |

2 | Use unit matrix (for debugging). |

Order of multipoles in SCRF for L303.

IOp(3/46)

Whether to abort the job if badbas detects an error.

0 | Default (yes). |

1 | No. |

2 | Yes. |

IOp(3/47)

Flags for use in Prism and CalDFT throughout the program.

-2 | Force use of only the MD paths for all calculations. |

-1 | Force use of only the OS path for all calculations. Bit flags. |

0 | If bit 0 is set (use AllowP array) then read in a list of allowed paths. |

1 | Use expanded matrix logic for PBC exact exchange. |

2 | Reverse choice of whether to precompute distance matrix during numerical quadrature. |

3 | Skip consistency checks for XC quadrature. |

4 | Do not do extra work to use cutoffs better, currently only affects CalDFT. |

5 | Reverse normal choice of diagonal/canonical sampling in Prism and PrmRaf. The default is diagonal only on vector machines. |

6 | Trace input and output using Linda/subprocess. |

7 | Force single matrix code in CPKS. |

8 | Force all near field in FMM. |

9 | Turn off dynamic allocation of parallel work in CalDSu, CoulSu, and FMMEnt. |

10 | Force square loops, currently only in PrismC. |

11 | Turn off dynamic work allocation among Linda workers. (Currently turned off anyway). |

12 | Reverse normal choice of Scat20 vs. replicated Fock matrices. Default is to use replicated matrices only on Fujitsu and NEC. |

13 | Turn on Schwartz screening only in FoFCou, turning off heuristic screening. |

14 | Force separate evaluation of J and K terms. |

15 | Forbid use of gather/scatter digestion even for small numbers of density matrices. |

16 | Insist on gather/scatter digestion even for large numbers of matrices. Does not affect FoFRaf, which only does inner loops over matrices. |

17 | Forbid use of Schwartz screening in FoFCou. |

18 | Don’t compute on Linda master. |

19 | Do nuclear contribution in FoFCou even for non-PBC. |

20 | Do not use special Coulomb algorithm in FoFCou. |

21 | Force dynamic parallel work logic even for single processor tasks. |

22 | Turn off use of Sqrt(P) in density-based cutoffs. |

23 | Use tabulated numerical values for atomic densities instead of Gaussian expansions. |

24 | Do allocation for parallel 2e integrals but run sequentially. |

25 | Do allocation for parallel XC but run sequentially. |

26 | Make all atoms large in XC quadrature. |

27 | Make all shells large in XC quadrature. |

28 | Do not symmetry reduce grid points on unique atoms. |

29 | Turn on use of pre-computed XC weights. |

30 | Make Linda workers run sequentially. |

31 | Reserved for flag for calls to OneElI, etc. in parallel regions. |

IOp(3/48)

Options for FMM.

RRLLNNTTWW

RR: | Range (default 2). |

LL: | LMax (default from tolerance). |

NN: | Number of levels (default 8). |

TT: | Tolerance (default 18). |

WW: | IWS (default 2). |

IOp(3/49)

More bitwise options for FMM and 2e integrals. The bits are:

0 | Indicates whether FMM can be used by FoFCou. |

1 | Uncontract all shell pairs. |

2 | Apply symmetry to derivative distributions (NYI). |

3 | Do not save as many multipole expansions as possible in memory. |

4 | Turn on FMM print. |

5 | Convert to sparse storage under FoFCou for testing. |

6 | Split primitives for better boxification. |

7 | Default UseUAB/Use 256. |

8 | UseUAB, if 128 set. |

9 | Turn off parallelism in FMM (does not use parallel logic). |

10 | Set up for parallel FMM but run loops sequentially. |

11 | Do not default to FMM. |

12 | Force FMM on. |

13 | Set by PsmSet to indicate whether the NAtoms test for defaulting FMM was passed. |

14 | Turn on parallelism in FMM during CPHF. Default is off. |

15 | Force use of old box-box screening. |

16 | Do not Include 1/R or Erf(R)/R in box-box screening. |

17 | Force use of non-cubic logic. |

18 | Turn off box-box screening. |

19 | Skip FF exchange. |

20–22 | Pure functional control: |

0 Default, same as 1. | |

1 Convert densities, etc. to Cartesian. | |

2 Transform 2e integrals to pure before digestion. | |

3 Generate 2e integrals over real spherical harmonics. | |

4 Generate 2e integrals over complex spherical harmonics. | |

5 Generate 2e integrals over spinors. | |

6 Generate 2e integrals over large and small components. |

IOp(3/51)

Parameters for FMM box length (MMMMMNNNN):

MMMMM | Box length when doing Coulomb will be MMMMM/1000 Bohr. The default is 2.5 Bohr. |

NNNN | Box length when doing Exchange will be NNNN/1000 Bohr. The default is 0.75 Bohr. If doing both Coulomb and exchange at the same time, the max. of the two values is used. |

IOp(3/52)

Turn off normal evaluation of ECP integrals.

0 | Default: if needed, ECP integrals are evaluated in L302. |

1 | Old routines will be used, so L302 does not do ECP ints. |

IOp(3/53)

Accuracy in ECP integral evaluation.

0 | Default. |

-1 | No Cutoffs. |

N | 10^{-N}. |

IOp(3/55)

Use of sparse storage.

-100 < N< -4 |
Cutoff 10^{N+5} for testing new code. |

-4 | Reserved (used for nosparse in parsing). |

-3 | Yes, intermediate accuracy (10^{-6}). |

-2 | Yes, crude accuracy (10^{-6}). |

-1 | Yes, default accuracy (10^{-8}). |

0 | No. |

N | Yes, cutoff 10^{-N}. |

IOp(3/56)

Cutoff for intermediate matrices during sparse operations.

0 | 100 times smaller than storage cutoff. |

N | 10^{-N}. |

IOp(3/57)

Number of core electrons for Stuttgart/Dresden ECP’s.

IOp(3/58)

Cholesky control options.

IOp(3/59)

Threshold for throwing away eigenvectors of S.

0 | Default (10^{-6}). |

N | 10^{-N}. |

IOp(3/60)

Control of orthogonalization and simplification of generalized contraction basis sets.

-1 | Turn off orthogonalization and simplification. |

0 | Default (2). |

1 | Orthogonalize and remove primitives with 0 coefficients (exact transformation). |

2 | Orthogonalize and remove primitives with 0 or small coefficients. |

N | Orthogonalize and remove primitives with coefficients less than 10^{-N}. |

IOp(3/61)

L302: Sparse semi-empirical Hamiltonian cutoffs.

XX | F(Mu,Lambda) atom–atom cutoff criterion (angstroms) Mu, Lambda are basis functions on different atoms. (defaults to 15 angstroms). |

XX00 | F(Mu,Nu) atom–atom cutoff criterion (angstroms) Mu, Nu are basis functions on the same atom. (defaults to no F(Mu,Nu) cutoff). |

IOp(3/62)

Maximum allowed error in S over orthogonalized basis functions.

0 | Default (10^{-9}. |

N | 10^{-N}. |

IOp(3/63)

Debug option to test point charge FMM.

0 | No. |

1 | Yes. |

2 | Yes, read parameters. |

10 | Also do forces. |

IOp(3/64)

Set value for ILSW derivative flag. Only active if IOp(3/39)=0.

-2 | Set to zero. |

-1 | Set to -1. |

0 | Leave alone. |

N | Set to N. |

IOp(3/65)

Number of k-points.

-1 | Just Gamma point. |

N | About N points. |

-N | Old logic for NRecip=N. |

IOp(3/66)

Override setting of NThInc in lineary dependence cutoff.

-1 | 0. |

0 | Don’t change. |

N | Set to N. |

IOp(3/67)

Electric-field dependent functions.

0 | Default (on if already present in basis read from RWF or checkpoint, otherwise off). |

1 | No. |

2 | Yes, with standard values. |

3 | Yes, with read-in values. |

IOp(3/70)

SCRF flag.

0 | Default (1). |

1 | Use defaults. |

2 | Read setting from checkpoint. |

3 | Read setting from the input stream. |

4 | Read setting from checkpoint and modify them by reading from the input stream. |

5 | Read from RWF. |

0100 | Flag for macro-iterations. |

1000 | SCI-PCM. |

2000 | D-PCM. |

2100 | C-PCM. |

2200 | IEF-PCM. |

2300 | IVC-PCM. |

4000 | Onsager. |

10000 | Generate COSMOTHERMO output. |

20000 | Do COSMO style CPCM: Klamt radii, iterative (implies g03defaults) |

30000 | Do SMD parametrization of non-electrostatic terms. |

x00000 | Flag for PCM family options: |

1 = include cavity-field effects. | |

2 = setting for accurate DeltaG of salvation. | |

3 = setting to reproduce G03 behavior. | |

1000000 | Flag to skip PCMInp as L124 already did it or we’re doing flavor X of ONIOM-PCM. |

2000000 | Write the PCM charges on the checkpoint file. |

3000000 | Read the PCM charges from the checkpoint. |

4000000 | Read and write the PCM charges from and to the checkpoint file. |

5000000 | Write the non-equilibrium PCM charges on the checkpoint file. |

6000000 | Read the non-equilibrium PCM charges from the checkpoint file. |

7000000 | Write the CC non-equilibrium PCM charges on the checkpoint file. |

8000000 | Read the CC non-equilibrium PCM charges from the checkpoint file. |

9000000 | Write the cLR non-equilibrium PCM charges on the checkpoint file. |

00000000 | Default, same as 30000000. |

10000000 | Do the PCM electrostatic cavity. |

20000000 | Do the PCM non-electrostatic cavity. |

30000000 | Do both the PCM electrostatic and non-electrostatic cavities. |

40000000 | Do neither the PCM electrostatic nor non-electrostatic cavities. |

IOp(3/71)

IDeriv level flag (for SCRF setup): 0, 1, 2 for none, 1^{st} or 2^{nd} nuclear coordinate derivatives.

IOp(3/72)

Solvent type flag (for SCRF setup).

IOp(3/73)

Old ONIOM-PCM flag (currently unused).

IOp(3/74)

Type of exchange and correlation potentials.

-79 | PBE-QIDH. |

-78 | PBE0-DH. |

-77 | DSD-PBEP86 (double hybrid, DFT-D3). |

-76 | PW6B95-D3. |

-75 | PW6B95. |

-74 | M08-HX. |

-73 | MN15. |

-72 | MN15-L. |

-71 | LC-wHPBE. |

-70 | MN12-SX. |

-69 | N12-SX. |

-68 | MN12-L. |

-67 | N12. |

-66 | M11L. |

-65 | SOGGA11X. |

-64 | M11. |

-63 | SOGGA11. |

-62 | HISSaPBE. |

-61 | HISSbPBE. |

-60 | B2PLYP-D3 (double hybrid, DFT-D3). |

-59 | B97-D (DFT-D3). |

-58 | wB97X-D. |

-57 | wB97X. |

-56 | wB97. |

-55 | M06-2X. |

-54 | M06. |

-53 | M06-L. |

-52 | M06-HF. |

-51 | HSEH1PBE. |

-50 | mPW2PLYP-D (double hybrid). |

-49 | B2PLYP-D (double hybrid). |

-48 | mPW2PLYP (double hybrid). |

-47 | B2PLYP (double hybrid). |

-46 | PAPF-D. |

-45 | PAPF. |

-44 | APF-D. |

-43 | APF. |

-42 | B97-D. |

-41 | LC-wPBE. |

-40 | CAM-B3LYP. |

-39 | OAPF. |

-38 | M052X. |

-37 | M05. |

-36 | HSE1PBE. |

-35 | TPSSh. |

-34 | BMK. |

-33 | X3LYP. |

-32 | t-HCTH hybrid. |

-31 | t-HCTH. |

-30 | OmPW3PBE. |

-29 | OmPW1PBE. |

-28 | OmPW1LYP. |

-27 | OmPW1PW91. |

-26 | PBEH1PBE. |

-25 | HSE2PBE. |

-24 | O3LYP. |

-23 | HCTH407. |

-22 | HCTH147. |

-21 | B97-2. |

-20 | B97-1. |

-19 | HCTH93. |

-18 | B98. |

-17 | B1B95. |

-16 | BA3PBE. |

-15 | BA1PBE. |

-14 | PBE3PBE. |

-13 | PBE1PBE. |

-12 | mPW3PBE. |

-11 | mPW1PBE. |

-10 | mPW1LYP. |

-9 | LG1LYP. |

-8 | B1LYP. |

-7 | mPW91PW91. |

-6 | Becke3 with Perdew 91 correlation. |

-5 | Becke3 using VWN/LYP for correlation. |

-4 | Becke3 with Perdew 86 correlation. |

-3 | Becke "Half and Half" with LYP/VWN correlation. |

-2 | Becke "Half and Half": 0.5 HF + 0.5 LSD. |

-1 | Do only Coulomb part; skip exchange-correlation. |

00 | Default, same as 100. |

01 | Vosko-Wilk-Nusair method 5 correlation. |

02 | Lee-Yang-Parr correlation. |

03 | Perdew 81 correlation. |

04 | Perdew 81 + Perdew 86 correlation. |

05 | VWN 80 (LSD) correlation. |

06 | VWN 80 (LSD) + Perdew 86 correlation. |

07 | [unused] |

08 | PW91. |

09 | PBE. |

10 | VSXC. |

11 | Bc96. |

18 | VWN5+P86. |

19 | LYP+VWN5 for scaling. |

20 | KCIS correlation. |

21 | Becke-Roussel correlation (NYI). |

22 | PKZB correlation. |

23 | TPSSc |

24 | t-HCTH (JCP 116, 9559 (2002)) |

25 | t-HCTH hybrid (JCP 116, 9559 (2002)) |

26 | BMK (Boese and Martin, JCP 121, 3405 (2004)) |

27 | M05 (Zhao,Schultz,Truhlar, JCP 123 (2005) 161103) |

28 | M05-2X (Zhao,Schultz,Truhlar, JCTC 2006 in press) |

29 | OAPF (Austin, Petersson, Frisch, …) |

30 | B97-D (Grimme, JCC 2006, 27, 1787) |

31 | APF (Austin, Petersson, Frisch, …) |

32 | PAPF (Austin, Petersson, Frisch, …) |

33 | M06-HF (Zhao,Truhlar, JPC A 2006, 110, 13126) |

34 | M06-L (Zhao,Truhlar, JCP 2006, 125, 194101) |

35 | M06 (Zhao,Truhlar, Theo Chem Acc 2008, 120, 215) |

36 | M06-2X (Zhao,Truhlar, Theo Chem Acc 2008, 120, 215) |

37 | wB97 (J.-D. Chai, M. Head-Gordon, JCP 128, 084106 (2008)) |

38 | wB97X (J.-D. Chai, M. Head-Gordon, JCP 128, 084106 (2008)) |

39 | wB97X-D (J.-D. Chai, M. Head-Gordon, PCCP 10, 6615 (2008)) |

40 | revTPSSc |

41 | SOGGA11 (Peverati, Zhao, Truhlar, JPCL 2, 1991 (2011)) |

42 | M11 (Peverati, Truhlar, JPCL 2, 2810 (2011)) |

43 | SOGGA11-X (Peverati, Truhlar, JCP 135, 191102 (2011)) |

44 | M11-L (Peverati, Truhlar, JPCL 3, 117 (2012)) |

45 | N12 (Peverati, Truhlar, JCTC 8, 2310 (2012)) |

46 | MN12-L (Peverati, Truhlar, PCCP DOI: 10.1030/c2cp42025b) |

47 | N12-SX (Peverati, Truhlar, PCCP submitted) |

48 | MN12-SX (Peverati, Truhlar, PCCP submitted) |

49 | CVDFT correlation |

50 | CCDFT correlation |

100 | Hartree-Fock exchange. |

200 | Hartree-Fock-Slater exchange (Alpha = 2/3). |

300 | X-alpha exchange (alpha= 0.7). |

400 | Becke 1988 exchange. |

500 | LG exchange (depreciated) |

600 | PW91 exchange. |

700 | Gill 96 exchange (depreciated) |

800 | PW86 exchange (depreciated) |

900 | mPW exchange. |

1000 | PBE exchange. |

1100 | [Reserved to map 300] |

1200 | VSXC exchange. |

1400 | B98 (JCP 108,9624(1998) eq.2c ) exchange. |

1500 | HCTH (JCP 109,6264 (1998) exchange. |

1600 | B97-1 (CPL 316,160(2000)) exchange. |

1700 | B97-2 (JCP 115,9233(2001)) exchange. |

1800 | HCTH147 exchange. |

1900 | HCTH407 exchange. |

2000 | OPTX exchange. |

2100 | OPTX exchange as in O3LYP. |

2200 | XVa exchange (NYI). |

2300 | Becke-Roussel ’88 exchange. |

2400 | PKZB exchange. |

2500 | TPSSX exchange. |

2600 | HSE03 (JCP 118,8207(2003)) exchange. |

2700 | PBEHole (JCP 109,3313(1998)) exchange. |

2800 | Old mPW exchange (local scaling in non-local term). |

2900 | t-HCTH (JCP 116, 9559 (2002)) |

3000 | t-HCTH hybrid (JCP 116, 9559 (2002)) |

3100 | X (0.765*B88+0.235*PW91) (PNAS 101(2004) 2673) |

3200 | BMK (Boese and Martin, JCP 121, 3405 (2004)) |

3300 | M05 (Zhao,Schultz,Truhlar, JCP 123 (2005) 161103) |

3400 | M05-2X (Zhao,Schultz,Truhlar, JCTC 2006 in press) |

3500 | OAPF (Austin, Petersson, Frisch, …) |

3600 | B97-D (Grimme, JCC 2006, 27, 1787) |

3700 | APF (Austin, Petersson, Frisch, …) |

3800 | PAPF (Austin, Petersson, Frisch, …) |

3900 | HSE + Henderson |

4000 | M06-HF (Zhao,Truhlar, JPC A 2006, 110, 13126) |

4100 | M06-L (Zhao,Truhlar, JCP 2006, 125, 194101) |

4200 | M06 (Zhao,Truhlar, Theo Chem Acc 2008, 120, 215) |

4300 | M06-2X (Zhao,Truhlar, Theo Chem Acc 2008, 120, 215) |

4400 | wB97 (J.-D. Chai, M. Head-Gordon, JCP 128, 084106 (2008)) |

4500 | wB97X (J.-D. Chai, M. Head-Gordon, JCP 128, 084106 (2008)) |

4600 | wB97X-D (J.-D. Chai, M. Head-Gordon, PCCP 10, 6615 (2008)) |

4700 | HISS (Henderson,Izmaylov,Scuseria,Savin, JCP 127, 22103 (2007)) |

4800 | revTPSSX |

4900 | SOGGA11 (Peverati, Zhao, Truhlar, JPCL 2, 1991 (2011)) |

5000 | M11 (Peverati, Truhlar, JPCL 2, 2810 (2011)) |

5100 | SOGGA11-X (Peverati, Truhlar, JCP 135, 191102 (2011)) |

5200 | M11-L (Peverati, Truhlar, JPCL 3, 117 (2012)) |

5300 | N12 (Peverati, Truhlar, JCTC 8, 2310 (2012)) |

5400 | MN12-L (Peverati, Truhlar, PCCP DOI: 10.1030/c2cp42025b) |

5500 | N12-SX (Peverati, Truhlar, PCCP submitted) |

5600 | MN12-SX (Peverati, Truhlar, PCCP submitted) |

5700 | [reserved to produce B values for XDM] |

5800 | [reserved to run HF + XDM] |

7000 | CVDFT exchange |

So 100 is Hartree-Fock, 200 is Hartree-Fock-Slater, 205 is Local Spin Density, and 402 is BLYP.

1xxxxxx | Do Hirao’s long-range correction (JCP 115(2001) 3540). |

2xxxxxx | Do Harris XC with full J. |

3xxxxxx | Do Harris with the specified functional. |

4xxxxxx | Do Harris XC with DFTB-style J. |

5xxxxxx | Do Harris XC with improved DFTB-style J. |

IOp(3/75)

Number of radial and angular points in numerical integration for DFT.

0 | Default (-5). |

1 | SG1 pruned grid. |

2 | Even sleazier grid than SG1 used for CPHF. |

3 | Pruned (75,194) which is not good for much. |

4 | FineGrid. |

-4 | FineGrid unless uncontracting, then 199302. |

5 | UltraFine. |

-5 | UltraFine unless uncontracting, then 199590. |

7 | SuperFine. |

-7 | SuperFine unless uncontracting, then 299974. |

IIIJJJ | III radial points, JJJ angular points. |

-IIIJJJ | III radial points, and a spherical product angular grid with JJJ theta points and 2*JJJ phi points. |

IOp(3/76)

Mixing of HF and DFT. Negative values correspond to standard combinations of HF exchange, local and non-local exchange, and local and non-local correlation.

-36 | PBE-QIDH coefficients. |

-35 | PBE0-DH coefficients. |

-34 | DSD-PBEP86 coefficients. |

-33 | PW6B95 and PW6B95-D3 coefficients. |

-32 | M08-HX coefficients. |

-31 | MN15 coefficients. |

-30 | SOGGA11-X coefficients. |

-29 | HSEH1, N12-SX and MN12-SX coefficients. |

-28 | M06-2X coefficients. |

-27 | M06, wB97, wB97X, wB97X-D, HISS-B, HISS-A, M11 and LC-wHPBE coefficients. |

-26 | M06-HF coefficients. |

-25 | mPW2PLYP coefficients. |

-24 | B2PLYP coefficients. |

-23 | APF coefficients. |

-22 | Unused. |

-21 | LC-wPBE coefficients. |

-20 | CAM-B3LYP coefficients. |

-19 | OAPF coefficients. |

-18 | M05-2X coefficients. |

-17 | TPSSh coefficients. |

-16 | BMK coefficients. |

-15 | X3LYP coefficients. |

-14 | tHCTH coefficients. |

-13 | B1B95/M05 coefficients. |

-12 | HSE1PBE, HSE2PBE coefficients. |

-11 | Unused |

-10 | O3LYP coefficients. |

-9 | B97-2 coefficients. |

-8 | B97-1 coefficients. |

-7 | HCTH coefficients. |

-6 | B98 coefficients. |

-5 | mPW91PW91 coefficients. |

-4 | Becke3 coefficients: aLSD + (1-a)HF + b(dBx) + VWN + c(LYP-VWN), with a=0.8 b=0.72 c=0.81 Note that Becke actually used Perdew correlation rather than LYP. |

-3 | Becke"Half and Half" 0.5 HF + 0.5 Xc + Corr |

-2 | Coefficients of 0 and 0 (no exchange). |

-1 | Coefficients of 0.0 and 1.0 for DFT and HF, respectively. |

0 | Default: pure HF, DFT or mixed in accord with IOp(3/76) |

MMMMMNNNNN | Mixture of MMMMM/10000 DFT exchange and NNNNN/10000 HF exchange. |

The DFT exchange factor multiplies any implied by IOp(74) or set by IOp(77).

IOp(3/77)

Mixing of local and non-local exchange.

-1 | 0 for both. |

0 | Default (coefficients of 1 and zero or as determined by IOp(76)). |

MMMMMNNNNN | MMMMM/10000 non-local plus NNNNN/10000 local. Sign is applied to the local term. |

For the HSE03 functional, these coefficients scale the short range (MMMMM) and long range (NNNNN) terms.

IOp(3/78)

Mixing of local and non-local correlation.

-1 | 0 for both. |

0 | Default (coefficients of 1 and zero as determined by IOp(76)). |

MMMMMNNNNN | MMMMM/10000 non-local plus NNNNN/10000 local. Sign is applied to the local term. |

In L510, 1 to set up for CAS-MP2 or 2 to do spin-orbit calculation.

IOp(3/79)

Range cutoff in Becke weights.

0 | Default (SS weights). |

-1 | Use SS weights. |

-2 | Use Becke weights with default cutoff of 30 au. |

-3 | Use Savin weights. |

-M<-3 | Use SS weights with XCal = M/1000. |

N | Use Becke weights with cutoff N Bohr. |

IOp(3/80)

Range for micro-batching in DFT. Negative to turn off screening of basis functions and grid points. 1000000000 turns of micro-batching logic.

IOp(3/82)

Fitting density basis set for Coulomb in DFT.

-1 | None. |

0 | Default (-1). |

N | Same numbering of basis sets as for AO basis, including 7=General basis. See comments for IOp(3/5) and IOp(3/6) 28=Generate automatically from AO basis. |

IOp(3/83)

Equivalent of IOp(3/6) for density basis. For auto-generated

basis sets:

MN | -1 keep all generated functions. Otherwise, an AO shell with angular momentum LAO generates a DBF shell with angular momenta 0 up to LDB, where if LVal is the highest valence (occupied) LAO then if LAO ≤ LVal, LDB = 2*LAO, while if LAO > LVal LDB = LAO + Max(LVal,1) + M. If N > 0 then LDB is limited to N-1, i.e., all angular momenta of N or higher are discarded. |

IOp(3/84)

Equivalent of IOp(3/7) for density basis. For auto-generated basis sets:

0 | Default (4022). |

1 | Use all products of AOs. |

2 | Use only AO primitives squared in fitting basis. |

10 | Do not split shells. |

20 | Split F and higher shells away from S=P=D. |

N00 | Use 1.5 + N/4 as the test for similar exponents during auto-generation of fitting sets. |

1000 | Use old (G03) algorithm. |

2000 | Use new algorithm. |

3000 | Use algorithm 3. |

4000 | New iterative merging of shells, monotonic L. |

IOp(3/85)

Pure vs. Cartesian functions in density basis.

0 | Default (pure for read-in basis). |

1 | Pure. |

2 | Cartesian. |

IOp(3/86)

Discard basis functions based on angular momentum.

0 | No. |

N | N ≤ Discard basis functions with angular momentum. |

IOp(3/87)

Discard density basis functions based on angular momentum.

0 | No. |

N | N≤ Discard density basis functions with angular momentum. |

IOp(3/88)

Modification of internally stored density basis.

0 | None. |

1 | Read in general basis data in addition to setting up a standard basis. |

10 | Massage the data in Common /B/ and Common /Mol/. |

100 | Add ghost atoms to /B/ so that every shell is on a separate center. Also done if req. in IOp(3/10). |

1000 | Split S=P density basis shells into separate S and P shells. |

2000 | Do not split S=P density shells. |

10000 | Split S=P=D=… density shells into S=P, D, F, … |

20000 | Do not split density S=P=D… shells. |

IOp(3/89)

Set up for density fitting.

0 | Default (102 if a fitting set has been included and pure DFT is being used, 1 otherwise). |

1 | Do not use density fits. |

2 | Use fits, forming Z = modified A^{-1}. |

3 | Use fits, solving iterative with stored A. |

4 | Use fits, solving iterative with direct products, with A formed to generate preconditioning. |

5 | Iterative, no formation of A. |

6 | Form A’ over neutral distributions via multiplies by A. |

7 | Form A’ over neutral distributions via direct products. |

1xx | Form inverse matrix once. |

2xx | Solve iteratively with no preconditioning. |

3xx | Solve iteratively with diagonal preconditioning. |

4xx | Solve iteratively with symmetric block-diagonal preconditioning. |

5xx | Solve iteratively with non-symmetric block-diagonal preconditioning. |

6xx | Solve non-iterative using precomputed A’^{-1}. |

1xxxx | Put all functions into a single block in forming the preconditioning matrix. |

1xxxxx | Form the full preconditioning matrix (not block-diagonal). |

0xxxxxx | Default, same as 1xxxxxx. |

1xxxxxx | Don’t set up fitting if exact exchange is in use. |

2xxxxxx | Set up fitting regardless and do one fit with the converged SCF density. |

3xxxxxx | Set up fitting regardless and use for Coulomb during iters. even if exact exchange is used (NYI). |

10000000 | Fit using Coulomb operator (default). |

20000000 | Fit using overlaps. |

IOp(3/90)

Thresholds for density fitting.

MMNN | 10^{-MM} on iterative solution, default MM=09. |

10^{-NN} on generalized inverse, default NN=06. |

IOp(3/91)

Scalar relativistic core Hamiltonian.

0 | Default (1). |

1 | Non-relativistic. |

2 | RESC. |

3 | Douglass-Kroll-Hess 0th order. |

4 | Douglass-Kroll-Hess 2nd order. |

5 | DKH 4th order, including SO terms. |

00 | Default (10). |

10 | Do Boettinger scaling of 1e SO to approximate effect of 2e terms. |

20 | Do not rescale SO terms. |

100 | Multiply SO terms by 10 for debugging. |

N00 | Multiply SO terms by 10 * 10^{N-1} for debugging. |

1000 | Multiply SO terms by half. |

2000 | Multiply SO terms by two. |

3000 | Multiply SO terms by -two. |

IOp(3/92)

Whether read-in basis sets are in terms of normalized primitives.

0 | Default (3232). |

1 | AO coefficients are for raw primitives. |

2 | AOs have overlap normalization. |

3 | AOs have Coulomb normalization. |

10 | DBF coefficients are for raw primitives. |

20 | DBFs have overlap normalization. |

30 | DBFs have Coulomb normalization. |

100 | Do not normalize AOs contraction coefficients. |

200 | Use overlap normalization for AOs contraction coefficients. |

300 | Use Coulomb normalization for AOs contraction coefficients. |

1000 | Do not normalize DBFs contraction coefficients. |

2000 | Use overlap normalization for DBFs contraction coefficients. |

3000 | Use Coulomb normalization for DBFs contraction coefficients. |

IOp(3/93)

Nuclear charge distribution.

0 | Default (1, unless scalar relativistic). |

1 | Point nuclei. |

2 | Single s-Gaussians using formula of Quiney et. al. |

3 | Very tight single s-Gaussians, for debugging. |

4 | Same as 2 but exponents are 100x smaller, for debugging. |

10x | Include nuclear charge distributions in DBF set. |

Mxxx | Use method M to handle nuclear charges during density fitting. |

00000 | Default (1). |

10000 | Use nuclear density in core Hamiltonian if present. |

20000 | Do not use nuclear density in core Hamiltonian even if present. |

IOp(3/94)

Range of PBC cells in Bohr.

0 | Default (100). |

N | N Bohr. |

-M | Multiply usual range by M. |

IOp(3/95)

Minimum number of PBC cells.

-N | At least N cells in each direction. |

0 | Based on range estimate (IOp(3/94)). |

N | At least N cells total. |

IOp(3/96)

Number of PBC cells for DFT.

0 | As many as look significant. |

N | At least N. |

IOp(3/97)

Number of PBC cells for exact exchange.

0 | As many as look significant. |

N | At least N. |

IOp(3/98)

Maximum number of density matrices in PBC.

0 | Default, based on number of cells having overlap with cell 0. |

N | No more than N matrices. |

IOp(3/99)

L302: Whether to set up precomputed quadrature grid.

0 | Default (4 if doing DFT, -1 otherwise). |

-1 | No. |

1 | Yes, storing only grid parameters. |

2 | Yes, storing grid parameters and weights. |

3 | Yes, storing grid parameters, weights, and point coordinates. |

4 | Yes, storing only dimensions. |

IOp(3/100)

Minimum number of PBC cells for PBC-MP2.

0 | Same as for HF exchange. |

N | N. |

IOp(3/101)

Maximum range of cells.

-N | No more than N in each direction. |

0 | No limit. |

N | No more than N total. |

IOp(3/102)

Number of density fittings solutions to save from previous SCF iterations. Default is 6 (using 5 previous solutions plus the current right-hand side to generate the initial guess). Negative to use projected equations rather than least-squares.

IOp(3/103)

Maximum number of vectors allowed in expansion space during iterative density fitting. Default is Max(NDBF/2,1000), where NDBF = # density basis functions.

IOp(3/104)

Maximum number of iterations during iterative density fitting. Default is Max (1000,NDBF+100).

IOp(3/105)

Re-use of PBC cell data.

0 | Default (re-use if present). |

1 | Reuse. |

2 | Do not reuse. |

3 | Read from checkpoint file. |

IOp(3/106)

Override default number of atoms threshold for turning on FMM (for debugging). This number is scaled up appropriately if symmetry is in use, to compensate for the loss of some symmetry with FMM.

0 | Default (60) |

N | N atoms for the C1 case. |

IOp(3/107)

Omega for short/long range Hartree-Fock exchange.

0 | Standard HF exchange |

MMMMMNNNNN | Short range HF exchange with NNNNN/10000 and long range exchange with MMMMM/10000. |

IOp(3/108)

Omega for short/long range DFT exchange.

0 | Standard DFT exchange or default from functional. |

MMMMMNNNNN | Short range DFT exchange with NNNNN /10000 and long range DFT exchange with MMMMM/10000. |

IOp(3/109)

Omega for short/long range DFT correlation

0 | Standard DFT correlation or default from functional. |

MMMMMNNNNN | Short range DFT correlation with NNNNN/10000 and long range DFT correlation with MMMMM/10000. |

IOp(3/110)

Threshold in precomputed XC quadrature grid, over-riding default or value in IOp(27).

0 | As implied by IOp(27). |

N | 10^{-N}. |

IOp(3/111)

Extra PBC printing. Default is no print.

1 | Print table of cells. |

IOp(3/112)

Huckel parameters.

0 | Default (13). |

3 | Hoffman parameters. |

4 | Pykko parameters. |

5 | Huckel initial guess parameters. |

00 | Default (10 for Huckel, 20 for DFTB). |

10 | Use standard parameters. |

20 | Read parameters to override the standard ones. |

30 | Read parameters from RWF file 738. |

40 | Read parameters from checkpoint file 738. |

IOp(3/113)

Generate SABF data.

00 | Default (12). |

1 | Generate AO basis function SABF data if symmetry is on. |

2 | Make AO SABF data C1 regardless. |

10 | Generate density basis function SABF data if symmetry is on. |

20 | Make density basis SABF data C1 regardless. |

IOp(3/114)

Factor for number of significant basis functions allocation in XC quadrature allocation.

0 | Default: use amount computed by LdMGrd. |

N | Scale values by N/10. |

IOp(3/115)

Factor for number of significant atoms allocation in XC quadrature allocation.

0 | Default: use amount computed by LdMGrd. |

N | Scale values by N/10. |

IOp(3/116)

Type of SCF.

-2 | Take from the checkpoint file. |

-1 | Ignore ILSW and determine on the fly. |

0 | Take from ILSW. |

1 | Real RHF. |

2 | Real UHF. |

3 | Complex RHF. |

4 | Complex UHF. |

5 | Complex, but use ILSW to decide whether RHF/UHF. |

7 | GHF using real basis functions. |

11 | Complex RHF, complex spherical harmonic basis. |

12 | Complex UHF, complex spherical harmonic basis. |

15 | GHF, complex spin-orbital basis (NYI). |

19 | GHF, spinor basis (NYI). |

23 | DF, spinor basis (NYI). |

101 | Real ROHF. |

201 | Unrestricted if derivatives are being done but RO single points; used for RO-compound methods. |

IOp(3/117)

Handling spin-orbit ECPs.

0 | Default; include them if present and doing GHF. |

1 | Always compute SO terms. |

2 | Never compute SO terms. |

IOp(3/118)

Extra memory for integral evaluation.

0 | None. |

N | Add N words to the estimated memory requirements for direct integral evaluation, in all links. |

IOp(3/119)

Coefficients of short/long range Hartree-Fock exchange.

0 | Standard HF exchange. |

MMMMMNNNNN | NNNNN /10000 short range and MMMMM/10000 long range exchange. The signs can be changed by IOp(3/130). |

IOp(3/120)

Coefficients of short/long range DFT exchange.

0 | Standard DFT exchange or default from functional. |

MMMMMNNNNN | NNNNN /10000 short range and MMMMM/10000 long range. The signs can be changed by IOp(3/131). |

IOp(3/121)

Coefficients of short/long range DFT correlation.

0 | Standard DFT correlation or default from functional. |

MMMMMNNNNN | NNNNN /10000 short range and MMMMM/10000 long range. The signs can be changed by IOp(3/132). |

IOp(3/123)

Phase convention for complex orbitals.

0 | Normal; largest coefficient set to 1. |

1 | Largest coefficient set to i in each orbital. |

2 | Largest coefficient set to i in first orbital, i^{2} in second, etc. |

3 | Largest coefficient set to phase 60 degrees. |

4 | Largest coefficient set to phase 60 degrees, then 120, etc. |

IOp(3/124)

Empirical dispersion term.

0 | Default (same as 2). |

1 | Add it regardless. |

2 | Add it for the DFT functionals for which it has been defined and parameterized and for which a specific name has been defined in Link1. |

3 | Add it for the DFT functionals for which it has been defined and parameterized. |

4 | Do not add it regardless. |

10 | Force dispersion type 1 (APF-D). |

20 | Force dispersion type 2 (Grimme B97-D). |

30 | Force dispersion type 3 (Grimme DFT-D3). |

40 | Force dispersion type 4 (Grimme DFT-D3(BJ)). |

50 | Force dispersion type 5 (Grimme D3, PM7 version). |

000 | Whether to change Grimme dispersion based on functional. Defaulted based on lowest digit. |

100 | Do the change. |

200 | Do not do the change. |

NNxxx | Use Grimme parameters for hybrid functional NN (see IOp(74)). |

MMMMxxx | Use Grimme parameters for pure functional MMMM (see IOp(74)). |

10000000 | Kill the job when atomic parameters are unavailable. |

20000000 | Continue the calculation even if some of the atomic parameters are unavailable. |

IOp(3/125)

Scaling of AA/BB and AB components of E(2).

-3 | 0 for AB. |

-2 | 0 for AA/BB. |

-1 | 0 for both. |

0 | Default (1 for both). |

MMMMMNNNNN | MMMMM/10000 for AA/BB, NNNNN/10000 for AB. |

IOp(3/126)

Omega for short/long range 1/r operator in E(2,AA) and E(2,BB) evaluation.

0 | Standard 1/r operator. |

N | Short range 1/r operator with N/10000. |

MMMMMNNNNN | Short range 1/r operator with NNNNN/10000 and long range 1/r operator with MMMMM/10000. |

IOp(3/127)

Omega for short/long range 1/r operator in E(2,AB) evaluation.

0 | Standard 1/r operator. |

MMMMMNNNNN | Short range 1/r operator with NNNNN/10000 and long range 1/r operator with MMMMM/10000. |

IOp(3/128)

Coefficients of short/long range combination of 1/r operator in E(2,AA) and E(2,BB) evaluation.

0 | Standard 1/r operator. |

MMMMMNNNNN | NNNNN/10000 short range and MMMMM/10000 long range. The signs can be changed by IOp(3/133). |

IOp(3/129)

Coefficients of short/long range combination of 1/r operator in E(2,AB) evaluation.

0 | Standard 1/r operator. |

MMMMMNNNNN | NNNNN/10000 short range and MMMMM/10000 long range. The signs can be changed by IOp(3/134). |

IOp(3/130)

Coefficient of full range of HF exchange.

-1 | 0 full range coefficient. |

0 | Standard full range HF exchange. |

NNNNN | NNNNN/10000 full range coefficient. |

100000 | Use the negative of the short range coefficient as set by IOp(3/119). |

200000 | Set the short range coefficient to zero. |

1000000 | Use the negative of the long range coefficient as set by IOp(3/119). |

2000000 | Set the long range coefficient to zero. |

10000000 | Use the negative of the mid range coefficient as set by IOp(138). |

20000000 | Set the mid range coefficient to zero. |

IOp(3/131)

Coefficient of full range of DFT exchange.

-1 | 0 full range coefficient. |

0 | Standard full range DFT exchange. |

NNNNN | NNNNN/10000 full range coefficient. |

100000 | Use the negative of the short range coefficient as set by IOp(3/120). |

200000 | Set the short range coefficient to zero. |

1000000 | Use the negative of the long range coefficient as set by IOp(3/120). |

2000000 | Set the long range coefficient to zero. |

IOp(3/132)

Coefficient of full range of DFT correlation.

-1 | 0 full range coefficient. |

0 | Standard full range DFT correlation. |

NNNNN | NNNNN/10000 full range coefficient. |

100000 | Use the negative of the short range coefficient as set by IOp(3/121). |

200000 | Set the short range coefficient to zero. |

1000000 | Use the negative of the long range coefficient as set by IOp(3/121). |

2000000 | Set the long range coefficient to zero. |

10000000 | Use the negative of the mid range coefficient as set by IOp(138). |

20000000 | Set the mid range coefficient to zero. |

IOp(3/133)

Coefficient of full range of 1/r operator in E(2,AA) and E(2,BB) evaluation.

-1 | 0 full range coefficient. |

0 | Standard full range 1/r operator. |

NNNNN | NNNNN/10000 full range coefficient. |

100000 | Use the negative of the short range coefficient as set by IOp(3/128). |

1000000 | Use the negative of the long range coefficient as set by IOp(3/128). |

IOp(3/134)

Coefficient of full range of 1/r operator in E(2,AB) evaluation.

-1 | 0 full range coefficient. |

0 | Standard full range 1/r operator. |

NNNNN | NNNNN/10000 full range coefficient. |

100000 | Use the negative of the short range coefficient as set by IOp(3/129). |

1000000 | Use the negative of the long range coefficient as set by IOp(3/129). |

IOp(3/135)

Setup for semi-empirical.

0 | Default (1 for AM1/PMn full-matrix, 2 for sparse and other methods). |

1 | New code. |

2 | Old code. |

Nx | Flags for AM1Par (default 2020). |

10 | Generate standard parameters. |

20 | Read parameters from RWF. |

30 | Read parameters from checkpoint. |

40 | Read parameters from checkpoint if present; otherwise generate. |

50 | Do not produce any standard parameters. |

100 | Read additional parameters from the input stream. |

200 | Read additional parameters from the input stream using MOPAC format and units. |

300 | Read additional parameters in both formats, Gaussian internal format first. |

1000 | Save parameters on RWF. |

2000 | Do not save parameters on RWF. |

IOp(3/136)

Printing of semi-empirical parameters.

0 | Default (2 or parameters read in ≤ 2 unless IPrint). |

1 | Print parameters for elements used in this calculation. |

2 | Do not print parameters. |

3 | Print parameters for all elements. |

00 | Default (10). |

10 | Print parameters in human-readable form. |

20 | Print parameters in input format. |

30 | Print parameters in both formats. |

000 | Default (100). |

100 | Print only non-zero parameters. |

200 | Print all parameters including zero parameters. |

IOp(3/137)

Control of FMM for nuclear repulsion.

0 | Default: Use for 5K or more atoms. |

N | Use for N or more atoms. |

-1 | Always use FMM. |

-2 | Never use FMM; necessary when doing external point charges if one coincides with a (ghost) nucleus. |

IOp(3/138)

Mid-range coefficients for split-range functionals:

MMMMMNNNNN | NNNNN/10000 HF and MMMMM/10000 XC. |

IOp(3/140)

Override PCM solution method.

0 | Leave unchanged. |

1 | Force inversion. |

2 | Force iterative. |

3 | Force simultaneous in L502. |

IOp(3/141)

Override PCM FoFCou accuracy parameter.

0 | Leave unchanged. |

N | 10^{-N}. |

IOp(3/142)

Convergence for iterative PCM solution.

0 | Default, 10^{-6} |

N | 10^{-N}. |

IOp(3/143)

Iteration limit for PCM solution.

0 | Default (400) |

N | N. |

IOp(3/144)

Threshold for discarding small surface elements.

0 | Default (1.d-12). |

N | 10^{-N}. |

IOp(3/158)

Over-ride defaults for PCM:

00 | Normal default for model (26). |

1 | DPCM. |

2 | CPCM. |

3 | Isotropic non-symmetric IEFPCM. |

4 | Anisotropic non-symmetric IEFPCM |

5 | Ionic non-symmetric IEFPCM |

6 | Isotropic symmetric IEFPCM. |

10 | Add spheres, default ofac=0.8 rmin=0.5. |

20 | Do not add spheres. |

IOp(3/159)

Override defaults for atomic densities:

00 | Normal defaults. |

NN>0 | Default is NN. |

-NN<0 | Force type NN regardless of input. |

IOp(3/160)

Operation of L316:

0 | Default (1121). |

1 | Print out 2e integrals. |

2 | Do not print out 2e integrals. |

10 | Write fortran unformatted matrix element file, using the default name ("Gau-#####.EUF", where ##### is the PID) in the scratch directory. |

20 | Do not write matrix element file. |

30 | Write the matrix element file, reading the file name from an input section (with terminating blank line). |

100 | Include only active nuclei in the molecule data on the file. |

200 | Include all centers in the molecule data on the file. |

1000 | Use full size integers for labels of packed matrices. |

2000 | Use Integer*4 for labels of packed matrices; ignored on machines which do not support I*4. |

10000 | Use the same size integer labels for 4d matrices (2e integrals) as for other data. |

20000 | Use Integer*2 labels for 4d matrices; ignored on machines which do not support 16-bit integers. |

100000000 | Store binary data with no record marks, appropriate to reading in c/c++/perl/python. |

IOp(3/161)

Saving/Restoring L302 results for SCF=Restart:

0 | Default (22) |

1 | Save the XC dimensioning and orthonormal vectors on the chk file as well as the rwf. |

2 | Do not store on the chk file |

10 | Restore the information from the chk file if present. |

20 | Do not restore the information. |

IOp(3/165)

Generate and test d/dx V = d/dx S^{-1/2} for testing.

0 | No. |

1 | Yes. |

Nx | Use step-size 10^{-N} in numerical differentiation, default 4. |

Mxx | Use threashold 10^{-M} for linear dependence test, default 6. |

IOp(3/166)

PCM point density:

0 | Default (5 pts/A^{2} for default quadrature). |

N | N pts/A^{2}. |

-N | TSAre=N, forces old quadrature. |

IOp(3/167)

Size of core (for general basis input):

0 | Default for internal basis sets, minimal if GBS. |

N | N-zeta core. |

IOp(3/168, 3/169)

Bitmap of allowed prism paths if non-zero, 0-24 in word 168, 25-49 in 169, or 168=-1/-2 for OSOnly/MDOnly

IOp(3/172)

Damping/switching function for APF empirical dispersion.

0 | Default (-5, see details in subroutines R6DAPF). |

IOp(3/173)

Range for APF switching function.

0 | Default (50). |

NNNN | A value of NNNN/1000 of the hard cutoff. |

IOp(3/174)

S6 scale factor in Grimme’s D2/D3/D3BJ dispersion.

0 | Default (see subroutine R6DS6). |

-1 | Set S6 to 0. |

NNNNNNNN | A value of NNNNNNNN/1000000. |

IOp(3/175)

S8 scale factor in Grimme’s D2/D3/D3BJ dispersion.

0 | Default (see subroutine R6DS8). |

-1 | Set S8 to 0. |

NNNNNNNN | A value of NNNNNNNN/1000000. |

IOp(3/176)

SR6 scale factor in Grimme’s D2/D3/D3BJ dispersion.

0 | Default (see subroutine R6DSR6). |

-1 | Set SR6 to 0. |

NNNNNNNN | A value of NNNNNNNN/1000000. |

IOp(3/177)

A1 parameter in Becke-Johnson damping for D3BJ and XDM.

0 | Default (see subroutine R6DABJ/XDMABJ). |

-1 | Set A1 to 0. |

NNNNNNNN | A value of NNNNNN/1000000. |

IOp(3/178)

A2 parameter in Becke-Johnson damping for D3BJ and XDM.

0 | Default (see subroutine R6DABJ/XDMABJ). |

-1 | Set A2 to 0. |

NNNNNNNN | A value of NNNNNN/1000000 Ang. |

Last updated on: 21 October 2016. [G16 Rev. B.01]