Overlay 11
IOp(11/5)
IFWRT: derivative integral write option.
| 0 | Do not produce a D2E file. |
| 1 | Produce a D2E file. |
IOp(11/6)
IFHFFX: Whether or not to contract integral derivatives with Hartree-Fock density matrix terms to produce Hartree-Fock two-electron contribution to the forces.
| 0 | No. |
| 1 | Yes. |
| 2 | Yes, also contracted electric field density matrix derivatives to form thetwo-electron integral derivative contribution to the pol. derivatives, but ignore frequency-dependent density derivs. |
| 3 | Yes, do polarizability derivatives using frequency-dependent density derivatives if the FD density derivatives are available. |
IOp(11/7)
IFTPDM: whether or not to contract integral derivatives with a ‘read-in’ two-particle density-matrix.
| 0 | No. |
| 1 | Yes. |
| 2 | Yes, but generate and write out the HF 2PDM here for debugging purposes. |
| -N | Generate and use the 2PDM for CIS state N. |
IOp(11/8)
IFF1: whether or not to compute F1 over AO’s.
| 0 | No. |
| 1 | Yes. |
| 2 | Yes, then compress to active atoms. |
| 3 | Generate active list. |
IOp(11/9)
IDOUT: First-derivative output option.
Contains I2*100+I1*10+I0.
| I0 | Whether or not to use the contents of IRWFX. |
| 0 | No. |
| 1 | Yes, if not there, merely set the array to zeroes. |
| I1 | Processing of two-electron Hartree-Fock contributions. |
| 0 | None. |
| 1 | Take HF contributions from FX1 (A LA IFHFFX). |
| 2 | Take HF contributions from F1 (A LA IFF1). (forms the 1/2(F-H) term in link 1110). |
| 3 | Form 1/2(F+H) term in link 1110. |
| I2 | Processing of TPDM contributions. |
| 0 | None. |
| 1 | Add in contents of FX2. |
IOp(11/10)
L1110: Whether to compute Fock matrices, Lagrangian, and SCF energy.
| 0 | No. |
| 1 | Yes. |
| 2 | Yes, and in addition, compute other pieces necessary for second-order simultaneous optimization. |
IOp(11/11)
Control of integral derivative algorithm.
| 0 | Default: use IsAlg to decide. |
| 2 | Scalar Rys SPDF. |
| 3 | Illegal here. |
| 4 | Illegal here. |
| 5 | Illegal here. |
| 6 | Illegal here. |
| 7 | Illegal here. |
| 8 | Illegal here. |
| 9 | Illegal here. |
| 10 | Illegal here. |
| 11 | Illegal here. |
| 12 | FoFJK: Prism spdf. |
| 13 | Illegal here. |
IOp(11/12)
L1102, L1110: Selection of 1PDM.
| 0 | Usual SCF density. |
| N | Use generalized density number N for both the one-electron integral derivatives and the corresponding 2PDM terms. |
| -N | Contract with HF density, CI density for state N, and CIS 1PDM for state N. |
IOp(11/13)
L1112: Flags.
| 0 | Default for IxÞSx (same as 1). |
| 1 | Use Ix. |
| 2 | Use L(x) and Ux*I. |
| 00 | Formation of Ux*I*T terms, default, same as 1. |
| 10 | N4 I/O algorithm. |
| 20 | Old gOV3 I/O algorithm. |
| 000 | Formation of Fx*T*T terms: default is to choose based on available memory. |
| 100 | Force O2V2 method. |
| 200 | Use(2g+O)V2 memory algorithm even if O2V2 memory is available. |
| 300 | Force old N5 I/O algorithm. |
| 0000 | Default Ix*T algorithm (1) |
| 1000 | Force new algorithm. |
| 2000 | Force old algorithm. |
| 00000 | Default availability of MO basis Ix — use if avail. |
| 10000 | Ix file is not available (omit OO/VV blocks of Px,Wx). |
| 20000 | Ix file is available (i.e. do OO/VV blocks of Px,Wx). |
| 000000 | Default non-zero Delta(ij+ab) processing: if Full and some Delta’s are non-zero. |
| 100000 | Force addition of these terms. |
| 200000 | Suppress addition of Delta terms. |
IOp(11/14)
The nature of the perturbation(s).
| 0 | Default (1st order nuclear and electric field). |
| IJK | Nuclear Kth order. Electric field Jth order. Magnetic field Ith order. |
IOp(11/15)
Controls output of derivatives to rw-files.
| 1 | Load fxyz from rw-files if it exists. |
| 10 | Calculate nuclear contribution. |
| 100 | Calculate one-electroon contribution. |
| 1000 | Output of ‘old’ format. |
| 10000 | Forces out-of-core algorithm. |
IOp(11/16)
L1102: Mode of operation.
| 0 | Default: compute dipole derivative matrices only. |
| 1 | Also compute dipole derivative integral contribution to the HF dipole derivatives. |
| 10 | Also compute HF contribution to the dipole moment. |
IOp(11/17)
L1111: Frozen-core.
| 0 | Default (use AO 2PDM for Lagrangian only if orbitals are frozen in /Orb/). |
| 1 | Do C1, C2, S1, and S2 off the AO 2PDM. |
| 2 | Convert /Orb/ to full, for debugging frozen-core with integrals over the full window. |
| 3 | Save as 2, but leave the full version of /Orb/ on the disk. |
| 10 | Form the derivative integral contribution to the Lagrangian as well. This is stored on disk as RL(NBasis,NBasis,NAt3,IOpCl+1) in RWF 1001. |
IOp(11/18)
L1111: Save AO 2PDM?
| 0 | No. |
| N | Save the AO 2PDM on RWF N. It is (NTT,NTT) and includes factors (2-Delta(ij))(2-Delta(kl)). It doesn’t include any normalization factor. |
IOp(11/19)
L1112: Whether to delete MO integrals after.
| 0 | Default (Yes). |
| 1 | Yes. |
| 2 | No. |
IOp(11/20)
L1112: How to handle 2e integral contributions.
| 0 | Default (same as 1). |
| 1 | Read the 2e integral files, MO if possible. |
| 2 | Compute the 2e integrals when needed. |
| 3 | Force use of AO integrals, even if MO ones are available. |
| MNx | Use option MN in control of 2e integral calculation. |
IOp(11/21)
Size of buffers for integral derivative file.
| 0 | Default (Machine dependent; see DSet2E). |
| N | N integer words. |
IOp(11/22)
L1112: In-core option for W(Tilde) term.
| -6 | Force in-core storage. |
| -3 | Suppress in-core storage. |
| 0 | Default: in-core if possible. |
IOp(11/23)
L1112: Use of Raffenetti integrals during direct term.
| -N | All integrals done as Raffenetti if there are N or more matrices; all as regular if there are less than N. |
| 0 | Default: let FoFJK decide. |
| 1 | All integrals are done as regular integrals. |
| N | Integrals with degree of contraction greater than or equal to N are done at regular integrals. |
IOp(11/24)
L1102: Output.
| 00 | Default (01). |
| 1 | Contract with density matrix to form dipole derivative contributions. |
| 10 | Store dipole derivative matrices on disk. |
IOp(11/26)
Program accuracy option.
| 0 | Do integrals economically to 10-10 accuracy. |
| 1 | ‘Test’ option bypass cutoffs. |
IOp(11/27)
L1110: Integral retention parameter if writing d2e file.
| 0 | Retain integrals GE 10-10 in the D2E file (if selected) and/or 10-10 in the integral heap if IFF1=1 and MODE=2. |
| N | Retain integrals GE 10-N. |
L1111: Save unsymmetrized S1 and S2.
| 0 | No. |
| 1 | Yes. |
IOp(11/28)
L1111: Location or generation of MO 1 and 2 PDMs.
| -16 | Compute EOM-CCSD 2PDM. |
| -15 | Compute Direct SAC-CI 2PDM. |
| -14 | Compute SAC-CI General-R 2PDM. |
| -13 | Compute SAC-CI 2PDM. |
| -12 | Compute MP4SDQ 2PDM. |
| -11 | Compute MP4DQ 2PDM. |
| -10 | Compute MP3 2PDM. |
| -9 | Compute BD 2PDM. |
| -8 | Compute CCSD 2PDM. |
| -7 | Compute QCISD 2PDM. |
| -6 | Compute CCD 2PDM. |
| -5 | Compute CIS 2PDM. |
| -4 | Compute CISD 2PDM. |
| -3 | Compute CID 2PDM. |
| -2 | Compute MP2 2PDM. |
| -1 | Compute HF DMs. |
| 0 | Default (RWFs 626, 627, and 628). |
| N | RWFS N (1PDM), N+1 (W), and N+2 (2PDM). |
IOp(11/29)
What to do:
| 0 | Nothing. |
| 1 | Transform 1PDM and Lagrangian from MO to AO. |
| 10 | Transform 2PDM from MO to AO. |
| 100 | Sort AO 2PDM into shell order. If back transformation has not been requested, the double-length AO 2PDM is expected in file 1001. The sorted 2PDM is left in file 602. |
| 200 | Form the contribution of the 2PDM to the forces right here. Note that if the 2PDM is also to be left behind, it will be over 6d/10f and have the HGP d and f scale factors in it. |
| 1000 | Suppress writing alpha, beta, and spin density RWFs. |
| 10000 | Form and sort the 2PDM derivatives rather than the 2PDM. |
| 20000 | Generate replicated 2PDM copies for testing. |
IOp(11/30)
What to compute using integrals or D2E file.
| 0 | Nothing. |
| 1 | Energy. |
| 10 | Gradient. |
IOp(11/31)
L1110: Whether to use symmetry in Rys integral derivatives.
| 0 | Yes. |
| 1 | No. |
| 2 | Yes. |
| 3 | Yes, skip check of density symmetry in L1110. |
IOp(11/32)
L1111: Whether to do 2PDM or just Lagrangian.
| 0 | Compute full gradient |
| 1 | Compute full gradient (same as default). |
| 2 | Compute density only. |
| 3 | Compute density and W only. |
| 4 | Compute 2PDM only, no density or W. |
| 5 | Compute non-separable terms only. |
| 6 | Testing (no lag currently). |
| 7 | T-relaxed MO-unrelaxed 1PDM for (EOM-)CCSD (no need for 2PDM. 1PDM stored in IODens). |
IOp(11/33)
IPRINT print option.
| 0 | No printing. |
| 1 | Print computed first-derivatives. |
| 2 | Print F1 matrices. |
IOp(11/39)
Compression of derivative matrices.
| 0 | Default (2 if expanded matrices, otherwise 4 or 5). |
| 1 | Compute over active atoms only. |
| 2 | Compute over the full list of atoms. |
| 3 | Compute over the full list of atoms, but blank contributions for inactive atoms. |
| 4 | Compute over active atoms only, and store second deriv. contributions over only active atoms. |
| 5 | Store only matrices for QM atoms, but include the contribution of EE centers in the matrices. |
IOp(11/42)
Compressed file formats.
| 0 | Default: compressed. |
| 1 | Force expanded form. |
| 2 | Force compressed form. |
| 3 | Compressed Sx but separate H1 and F1. |
IOp(11/43)
Batching in overlay 11.
| 0 | Default, smallest possible number of passes. |
| 1 | Do at least one pass, but using the out-of-core algorithms. |
| N | Do at least N passes. |
| For | Rys in L1110, N is 0/1/2 for default/in-core/out-of-core. |
IOp(11/45)
Force NAt3 instead of NAt3+3 storage of matrices (for debugging).
| 0 | No. |
| 1 | Yes. |
IOp(11/46)
Whether to include orbital rotation gradient terms for SAC-CI.
| 0 | No. |
| 1 | Convert 1PDM to canonical representation. |
| 2 | Save gradients to disk, needed for non-canonical methods. |
IOp(11/53)
Convert forces over shells to field-dependent dipole and forces over atoms (for debugging).
| 0 | No. |
| 1 | Yes. |
IOp(11/60)
Override standard values of IRadAn.
IOp(11/61)
Override standard values of IRanWt.
IOp(11/62)
Override standard values of IRanGd.
IOp(11/63)
Whether to do FMM.
| 0 | Use global default. |
| 1 | Turn off FMM here regardless. |
IOp(11/75)
Print during NMR.
| 0 | Default (1). |
| 1 | Print tensors and eigenvalues. |
| 2 | Print eigenvectors as well. |
IOp(11/76)
L1102: Force DoH1 logic for debugging.
| 0 | Default (No). |
| 1 | Yes. |
| 2 | No. |
IOp(11/77)
Debugging option for DBF derivatives.
| 0 | Normal processing. |
| 1 | Ignore fitting density and just process real density in L1110. |
| 4 | Skip increment of Fx with J(Z-1*Jx(P-Pfit)). |
| 6 | Compute only Pfit and not P terms involving 2e integral derivatives. |
| 7 | Clear both Pfit and P before FoFJK. |
| 1x | Do polarizability derivative contribution separately; only works with density fitting. |
| 11x | Do polarizability derivatives for density fitting separately and keep only dbf-ao terms. |
| 21x | Do polarizability derivatives for density fitting separately and keep only dbf-dbf terms. |
| 31x | Do polarizability derivatives for density fitting separately via 2PDM in one call to FoFCou. |
IOp(11/81)
Control of number of passes in GXX.
| 0 | Default: at most 96 matrices at a time if doing FMM, otherwise no limit. |
| -1 | As few passes (as many matrices) as possible. |
| N>0 | Do at most N densities per pass. |
| N<-1 | Do at least -N passes. |
IOp(11/87)
L1110: Accuracy of 2e integrals.
| 0 | Default. |
| N | 10-N. |
IOp(11/101)
Raffenetti in DD1Dir.
IOp(11/102)
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. |
IOp(11/103)
Flag for PTED with CCSD and BD.
| 0 | Normal solvation. |
| 1 | PTED. |
| 2 | PTE-S. |
| 3 | PTES. |
IOp(11/126)
Maximum number of matrices to handle at a time in DD1Dir.
| 0 | Default (-1). |
| -1 | No limit. |
| N>0 | At most N matrices at a time. |
Last updated on: 21 October 2016. [G16 Rev. C.01]
