Type of guess.
|0||Default. This uses the Harris functional except for semi-empirical, for which the modified core Hamiltonian is diagonalized.|
|-1||Skip out and leave all files as left over on the rwf from whatever was done previously.|
|1||Read guess from the checkpoint file.|
|2||Guessfrom model Hamiltonian, chosen via IOp(4/11).|
|3||Huckel guess (only valid for NDDO-type methods).|
|4||Projected ZDO guess.|
|5||Renormalize and orthogonalize the coefficients which are on the read-write files.|
|6||Renormalize and orthogonalize intermediate SCF results which are on the RWF.|
|7||Read intermediate SCF results which are on the checkpoint file.|
|8||Read the generalized density specified by IOp(4/38) from the checkpoint file and generate natural orbitals from it.|
|9||Read the generalized density specified by IOp(4/38) from the RWF file and generate natural orbitals from it.|
|10-14||Generated internally and correspond to 0 and 5-8 for sparse.|
|16||Use the orthonormal set provided by L302 as MOs, avoiding any diagonalization.|
|17||Store unit matrices for a dummy guess.|
|18||Copy orbitals and densities that are in the chk file without checking or alteration.|
|100||Convert Guess=Check to Guess=Restart or to generating guess depending on what if anything is on the checkpoint file.|
|1000||Use the simultaneous optimization recipe: S-0.5* V.|
|00000||Default (1 for PBC without alter, otherwise 2).|
|10000||Re-use Fock matrices instead of orbitals.|
|20000||Re-use orbitals not Fock matrices.|
|100000||Read the name of a checkpoint file from the input stream and read guess MOs from it, or read an option for how to generate the guess.|
Note that variable IGuess here has 4,3,2,1 corresponding to 1,2,3,4 above. IGuess values of 10-14 are generatedinternally and are the sparse versions of 0 and 5-8.
L401: Projection, orthogonalization, and checking of initial guess.
|0||Default (1 except 3 for IOp(129)=1).|
|1||Force projected read-in guess, even when bases are identical.|
|3||Project only if basis sets are different.|
|00||Default orthogonalization (perform if Guess=Cards).|
|10||Schmidt orthogonalize guess orbitals.|
|000||Default MO checking (check if Guess=Cards or Guess=Mix).|
|100||Check MOs for othornormality.|
|200||Don’t check MOs for othornormality.|
|100000000||Default all 3 to on|
|200000000||Default all 3 to off.|
L401: Alteration of configuration.
|1||Read in pairs of integers in free format indicating which pairs of MO’s are to be interchanged. Pairs are read until a blank card is encountered.|
|2||Read in a permutation of the orbitals.|
|3||Do not alter configuration.|
|10||Read alteration information from the read-write file.|
|100||Use alpha orbitals for guess for both alpha and beta.|
|1000||Biorthogonalize UHF MOs.|
Note: If the configuration is altered on an open shell system, two sets of data as described above will be expected, first for alpha, second for beta.
L401: SCF symmetry control.
|0||Default, same as 104 except 4 for IGuess=16, and 204 if C1 symmetry.|
|1||Read groups of irreducible representations to combine in the SCF. These are read before any orbitals and before
|2||Use no symmetry in the SCF.|
|3||Pick up the symmetry mixing information from the alteration read-write file.|
|4||Use the full Abelian point group, as represented by the symmetry adapted basis functions produced by link 301. Initial guess orbital symmetries are assigned.|
|5||(Use symmetry in SCF if possible, but do not assign initial guess Abelian symmetries).|
|10||Localize all occupied orbitals together and all virtual orbitals together.|
|20||Localize the orbitals within the selected or defaulted symmetry.|
|30||Localize all occupied and virtual orbitals together.|
|40||Do not localize.|
|100||Assign orbital symmetries for printing in full symmetry.|
|200||Do not assign orbital symmetries in full symmetry.|
|1000||Force the guess orbitals to have the Abelian symmetry.|
|NN0000||Use localization method NN-1 (see LocMO).|
This option can cause the symmetry adapted basis function common blocks to be modified.
L401: Type of Guess.
For iterative ZDO Guess:
|-1||Force old path using old Huckel.|
|0||Best available (8,4 in order of preference).|
|5||Iterative extended Huckel.|
|6||Harris, converted to IGuess=3 and IZDO=3 here.|
|7||Harris with interpolated QEq atomic charges, converted to IGuess=3 IZDO=5 here.|
|8||Harris with new densities.|
|9||Iterated Harris with QEq guess, converted to IGuess=3 IZDO=7.|
|11||NYI? Harris using charges from previous SCF, converted to IGuess=3 IZDO=9.|
For unprojected single diagonalization guess:
|0||Default(1 for DFTB, 2 for AM1/PM6, 3 for ab initio).|
|1||Use bare core matrix.|
|2||Dress core Hamiltonian with QEq-based density.|
|3||Use Harris Functional with old densities.|
|4||Neutral atom AM1/PMx guess.|
|5||Harris functional with interpolated QEq charges.|
|6||Harris functional with iterated charges.|
|7||Harris functional with iterated charges starting from QEq.|
|8||Use Harris Functional with new densities.|
|9||Harris using charges from previous SCF|
|000||Default, same as 2.|
|100||Use at least SG1 in Harris guess.|
|200||Use at least FineGrid in Harris guess.|
|300||Use at least UltraFine in Harris guess.|
|400||Use an unpruned (199,590) or (399,590) grid depending on the range of primitive exponents..|
|500||Use(399,974) and 10-12 in Harris functional.|
|1000||Save energy in Gen(43) for Harris functional.|
|MMMM00000||Use functional MMMM.|
L401: Mixing of orbitals.
|-1||Mix HOMO and LUMO (skipping beta high-spin orbitals for GHF).|
|0||Default: Mix HOMO and LUMO to make complex guess for CRHF and CUHF if generating RUHF guess, otherwise do nothing.|
|>0||Bits request actions as follows:|
|0: Mix HOMO and LUMO (skipping beta high-spin virtuals for GHF), done after complex/spin mixings.|
|1: Do complex mixing, changing spin direction for GHF.|
|2: Use real rather than imaginary coefficients.|
|3: Flip sign of complex mixing.|
|4: Read in a spin-vector and rotate to align spins in this direction instead of Z. GHF only.|
|5: Read in two spin-vectors and use them for alternate orbitals.|
|6: Reverse rotation direction applied to spin.|
|Note that this will usually destroy both spatial and alpha/beta symmetry. The mixing is done after any alterations. Bits 1-3 are only relevant for complex wfns.|
L401: Reading of specific orbitals.
|1||Yes. For alpha orbitals, read one card with the format for the orbitals, followed by zero or more sets of IVec (I5): vector to replace. If IVec is -1, all NBasis vectors follow.(Vector(I), I=1, NBasis): vector in the specified format. Input is terminated by IVec=0. For b orbitals, the same format as for a is used. Note that if Alter is also specified, the replacements are read before the corr. alterations (thus the order is a orbitals, a alterations, b orbitals, b alterations).|
|2||Yes. Read using the format described in Routine RdMO2. Here a range of MOs is indicated by two integers followed by an integer giving the number of basis functions. Then a list of MO energies are given. Lastly, the MO coefficients are read in sequence. All of the reading is carried out in free format.|
|10||Orbitals are assumed to have mixed normalization for Cartesian d and higher functions (equivalent to having AdjMO applied to them).|
|100||Reorder d and f coefficients from the order used in NWChem (as of January, 2013) to the conventional order used in Gaussian.|
|900||Read permutation arrays for p and higher functions for use in reordering read-in MO coefficients. (NYI)|
L401: Spin-state for initial guess.
|0||Use multiplicity in /Mol/.|
|N||Use multiplicity N. Useful for generating guesses for open-shell singlets or unusual spin states involving orthogonal orbs by treating them as high-spin in the guess (which only does UHF).|
L401: Whether to translate basis functions of read in guess.
|0||Default (same as 3).|
|1||Use the basis functions as is.|
|2||Translate to the current atomic coordinates.|
|3||Translate to the current atomic coordinates, and determine an overall rotation to provide to the read-in orbitals.|
L402: Number of open-shell orbitals (not electrons).
|0||Number of open electrons.|
L405: Number of electrons in the CAS space.
L402: Number of orbitals in CI. Default is number of open shells.
Number of orbitals in the CAS space.
L402: Spin change in CI (default based on multiplicity).
L405: Truncation level for excitations — default full CAS.
L402: Type of model. (This is also tested in L401 to see whether atomic numbers greater than 102 are special flags).
|8||PM3 with mechanics correction.|
|14||Extended Huckel, Hoffmann parameters.|
|15||Extended Huckel, Muller parameters.|
|16||Extended Huckel, Initial guess parameters.|
L402: SCF type.
|0||Default (no Pulay, no Camp-King, 3/4 point on unless Pulay or Camp-King, use pseudo-diagonalization).|
|10||No Pulay (DIIS).|
L405: Flags for MCSCF.
|1||Read options from input stream.|
|10||Use Slater determinants.|
|100||Just list configurations.|
|1000||Use determinant basis with Sz=b/2.|
|10000||Write unformatted file (NDATA) of symbolic matrix elements.|
|100000||Write formatted file of symbolic matrix elements.|
L402: Derivatives to do:
|12||Restart 2nd derivatives.|
|100||Do 1st derivatives analytically if possible.|
L402: Number of iterations.
L402: Whether to update orbitals, eigenvalues, /Mol/, and ILSW on the RWF.
|0||Default (don’t update).|
|1||Update, multiplying by S-1/2.|
|2||Don’t update. (For Opt=MNDOFC).|
|3||Update, but don’t convert from Lowdin orbitals.|
|10||Update second force array instead of first. (For Opt=MNDOFC).|
|0||Default (Same as 1).|
|1||Single determinant, RHF/UHF from IOp(4/5).|
|3||Bi-radical 1/2 CI (only for MINDO3, MNDO, AM1).|
|4||Closed-shell 1/3 CI (only for MINDO3, MNDO, AM1).|
|5||General CI, using specified orbitals.|
|-N||General CI, with N microstates read in.|
L405: 10 binary switches.
Whether to mix orbitals in generated guess density.
|-3||Yes, mix valence occupieds with 0.05 au (according to ZDO) of the HOMO and virtuals within 0.15 au.|
|-2||Yes, mix valence orbitals and an equal number of virtuals.|
|-1||Yes, mix all equally.|
|N||Equal occupations of the lowest N virtuals and high N occupieds.|
L402: SCF Convergence (10-N, default 10-7).
L405: Number of core orbitals.
Printing of guess.
|1||Print the MO coefficients.|
|1||Turn on all possible printing.|
|0||Default (copy on disk is used).|
|1||Overlap assumed to be unity.|
|2||Copy on disk is used.|
|1||Yes, reformat ZIndo integrals and wavefunction into RWF.|
L402: Selection of old MNDO parameters.
|1||Old Si parameters.|
|2||Old S parameters.|
Generalized density to use for natural orbitals.
|0||Default (-1, current for method on chk).|
|N||Density number N.|
Angle for mixing during Guess=Mix.
L402: Handling of background charge distribution.
|00||Same as 21 for MM, 22 for everything else.|
|1||Consider external charges.|
|2||Do not consider external charges.|
|10||Consider self-consistent solvent charges.|
|20||Do not consider self-consistent solvent charges.|
|L405: = IDiEij: = switch for direct matrix element calculation.|
|0||For normal route, with all matrix elements calculated here and stored on disk. Configs printed as normal.|
|1||For direct route. Eij’s calculated here and stored on disk. A flag is automatically sent to L510 to tell it to compute the remaining matrix elements directly.
This type of computation can only be done in a CAS comp. Also L510 must use Lanczos.
|2||Like option 1, but all configurations are printed. This will be the only way to print configs in a direct matrix element calc, since there can be many thousands in a large CAS.|
L405: Prepare input for CAS-MPZ when set to 1.
Ipairs= number of GVB pairs in GVBCAS.
|0||Default. No pairs, normal CAS calculation.|
|N||There are N pairs: 2*n extra orbitals and electrons will be added into the active space later. L405 performs a CAS on the inner space, and sets up L510 to compute extra matrix elements etc. implicitly. This is a normal GVBCAS calculation.|
|-N||There are N pairs: 2*n orbitals and electrons of the specified CAS are to be considered to be GVB type orbitals when generating configs/matrix elements. L510 will execute normally. This occupies as such space as a full CAS in this link, but is smaller subsequently. This is the GVBCAS test mode.|
CI basis in CASSCF.
|1||Hartree-Waller functions for singlets.|
|2||Hartree-Waller functions for triplets.|
|10||Write SME on disk.|
Convert to sparse storage after generating guess.
|-3||Save sparse storage Fock matrix for guess.|
|-2||Save full storage Fock matrix for guess.|
|-1||No, use the Lewis dot structure to generate a sparse guess directly.|
|0||Default (-1 if sparse is turned on).|
L402: Whether to do (sparse) conjugate gradient methods.
|1||Yes. Use Lewis dot structure guess density.|
|2||Yes. Use diagonal guess density.|
Override standard values of IRadAn.
Override standard values of IRanWt.
Override standard values of IRanGd.
Flags for which terms to include in MM energy.
|1||Turn on all terms, r-1 Coulomb.|
|2||Turn on all terms, r-2 Coulomb.|
|10||Turn on non-bonded terms.|
|100||Turn on inversions/improper torsions.|
|1000||Turn on torsions.|
|10000||Turn on angle bending.|
|100000||Turn on bond stretches.|
Tighten the zero thresholds as the SCF calculation proceeds.
|0||Default: Yes, initial threshold 5×10-5.|
|1||No variable thresholds.|
|N||Yes, initial threshold 10-N.|
|N<-100||Yes, initial threshold 5 x 10 N+100.|
Dielectric constant to be used in MM calculations.
|0||Eps = 1.0.|
|N||Eps = N / 1000.|
Whether to use QEq to assign MM charges.
|0||Default (211 if UFF, 2 otherwise, 1⇒ 221).|
|2||Don’t do QEq.|
|10||Do for atoms which were not explicitly typed.|
|20||Do for all atoms regardless of typing.|
|100||Do for atoms which have charge specified or defaulted to 0.|
|200||Do for all atoms regardless of initial charge.|
L402: Convergencecriterion for micro-iterations.
Whether to do a new additional guess in addition to reading orbitals from the RWF.
|1||Yes if no Guess=Alter, Harris guess, and not a small geometry step.|
|2||Do not do the extra guess.|
|3||Do the extra guess and store as the initial Fock matrix.|
|4||Do the extra guess regardless.|
|5||Store the normal guess as the alternative (for SimOpt).|
|00||Default (10 for PBC, 20 otherwise).|
|10||Save the Harris guess as an initial Fock matrix.|
|20||Just generate orbitals from the Harris guess.|
L402: Write out AM1 integrals.
Irreps to keep in MCSCF CI-wavefunction.
|IJKLMNOP||List of up to 8 irreducible representation numbers to include.|
The maximum conjugate gradient step size (MMNN).
|0000||No maximum step size.|
|MMNN||Step size of MM.NN.|
Sparse SCF Parameters.
|MM||Maximum number of SCF DIIS cycles. (MM=00 defaults to 20 cycles, MM=01 turns DIIS off).|
|NN00||F(Mu,Nu) atom–atom cutoff criterion (angstroms) Mu, Nu are basis functions on the same atom.(defaults to no F(Mu,Nu) cutoff).|
|PP0000||F(Mu,Lambda) atom–atom cutoff criterion (angstroms) Mu, Lambda are basis functions on different atoms. (defaults to 15 angstroms).|
|MM||Maximum number of CG cycles per SCF iteration. (defaults to 4 CG cycles).|
|NN00||Maximum number of purification cycles per CG iteration. (defaults to 3 cycles).|
|00000||Don’t use CG DIIS.|
|10000||Use CG DIIS.|
|000000||Polak-Ribiere CG minimization.|
|100000||Fletcher-Reeves CG minimization.|
|0000000||Use diagonal preconditioning in Conjugate-Gradient.|
L402: Step size in dynamics (see IOp(4/8) in L118).
|0||Default (0.025 femtosec).|
L402: Trajectory type and initial velocity (see IOp(4/9) in L118).
|0||Default (same as 4).|
|3||Read in initial Cartesian velocity.|
|4||Read in initial mass weighted Cartesian velocity.|
L402: Maximum points in one trajectory (see IOp(4/42) in L118).
|N||N points in trajectory.|
L402: Read isotopes for trajectory (see IOp(4/45) in L118).
|0||Do not read isotopes.|
L402: Scaling of rigid fragment steps during micro-iterations.
|1||Scale by (# fragatoms)-1.|
|2||Scale by 1/SQRT (# fragatoms).|
|N||Scale by N/1000.|
Compression for ONIOM.
|4||Compressed Hessian over active atoms. For MM calculations on the real system, this converts a second derivative calculation to just forces, since the real system 2nd derivatives are computed during micro-iterations.|
|N≥4||Full storage. (default)|
L402: Which external method to use for ONIOM calculations using different external commands for 2 or more levels.
|0||Default (First external command).|
|N||Nthexternal command (command N in file 747).|
Which ONIOM system is being done, which is sometimes needed by external procedures.
|2||Model system for 2-layer, middle for 3-layer.|
|3||Small model system for 3-layer.|
Mixing of orbitals for GHF/Complex testing.
|0||Default (No, unless generate guess for complex).|
|1||Make MO coefficients complex.|
|2||Don’t rotate real and imaginary components of MOs.|
|10||Mix alpha and beta orbitals for GHF.|
|100||Read in S vector to apply to FC perturbation.|
|200||Read in complex-style SR, SI for GHF.|
|0000||Default FC perturbation (1).|
|1000||FC with MBS core orbitals blanked.|
Functional to use in Harris guess.
|0||Default: PBEPBE for HSE2PBE, HSE(H)1PBE and any functional involving the kinetic energy or Laplacian, the pure version of the functional for pure and hybrid GGAs, and SVWN3 for HF.|
|N||Functional # (see values in 3/74).|
Set flag for BD Guess=Read.
Whether to do GHF/Complex diagonalization for Harris and Core guesses.
|2||No, generate UHF guess and convert.|
Printing MM energy contributions and force field parameters.
|0||Default (print contributions if #p).|
|2||Don’t print contributions.|
|10||Print all terms in the force field.|
|20||Don’t print the force field.|
L402: Number of MM microiterations allowed.
|0||Default, based on N Atoms but at least 5000.|
Convergence of iterative Harris guess.
Maximum number of iterations for iterated Harris:
Control of generation QEq charges in Harris guess. See description ICntrl in GenChg.
L402: File options for External.
L402: Options for unformatted i/o file.
L402: IDefCm for External.
Whether to print atomic spin vectors, etc.
Whether to print analysis of projection for read-in guesses:
|0||Default (122 if using symmetry in diagonalization, 222 otherwise).|
|10||Symmetrically orthogonalize core and valence occupieds together.|
|20||Symmetrically orthogonalize core and valence occupieds separately.|
|100||Always project virtuals.|
|200||Only project virtuals for CAS.|
Whether to read energy from chk during Guess=Read (i.e., with SCF=Skip):
Store dispersion energy and derivatives as total?
L402: Whether to include charges in MM calculations in.
|0||Default (check ILSW for whether ONIOM or QM/MM-style).|
|1||ONIOM-style, so include.|
|2||Do not include.|
Copy MOs from chk file to reference phase file on rwf. Reference CIS/TD amplitudes are also copied, if found on the chk file.
|10||Flip sign of MOs.|
|20||Flip sign of amplitudes.|
|30||Flip sign of both MOs and amplitudes.|
Last updated on: 21 October 2016. [G16 Rev. C.01]