IOp(4/5)
Type of guess.
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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.
IOp(4/6)
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. |
2 | Suppress projection. |
3 | Project only if basis sets are different. |
00 | Default orthogonalization (perform if Guess=Cards). |
10 | Schmidt orthogonalize guess orbitals. |
20 | Suppress orthogonalization. |
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. |
IOp(4/8)
L401: Alteration of configuration.
0 | Default (3). |
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.
IOp(4/9)
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 alteration commands. |
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.
IOp(4/11)
L401: Type of Guess.
For iterative ZDO Guess:
-1 | Force old path using old Huckel. |
0 | Best available (8,4 in order of preference). |
1 | Old Huckel. |
2 | CNDO. |
3 | INDO. |
4 | New Huckel. |
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. |
10 | Unused. |
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. |
IOp(4/13)
L401: Mixing of orbitals.
-2 | No mixing. |
-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. |
IOp(4/14)
L401: Reading of specific orbitals.
0 | No. |
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) |
IOp(4/15)
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). |
IOp(4/16)
L401: Whether to translate basis functions of read in guess.
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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. |
IOp(4/17)
L402: Number of open-shell orbitals (not electrons).
0 | Number of open electrons. |
N | N. |
L405: Number of electrons in the CAS space.
IOp(4/18)
L402: Number of orbitals in CI. Default is number of open shells.
Number of orbitals in the CAS space.
IOp(4/19)
L402: Spin change in CI (default based on multiplicity).
L405: Truncation level for excitations — default full CAS.
L405: Truncation level for excitations — default full CAS.
IOp(4/20)
L402: Type of model. (This is also tested in L401 to see whether atomic numbers greater than 102 are special flags).
0 | Default (AM1). |
1 | CNDO. |
2 | INDO. |
3 | MINDO/3. |
4 | MNDO. |
5 | AM1. |
6 | Unused. |
7 | PM3. |
8 | PM3 with mechanics correction. |
9 | Dreiding mechanics. |
10 | UFF mechanics. |
11 | AMBER mechanics. |
12 | MM2 mechanics. |
13 | MM3 mechanics. |
14 | Extended Huckel, Hoffmann parameters. |
15 | Extended Huckel, Muller parameters. |
16 | Extended Huckel, Initial guess parameters. |
17 | External program. |
18 | MMFF. |
19 | QFF. |
IOp(4/21)
L402 Iina 1 0 0 – modern video player youtube. : SCF type.
0 | Default (no Pulay, no Camp-King, 3/4 point on unless Pulay or Camp-King, use pseudo-diagonalization). |
1 | 3/4. |
2 | No 3/4. |
10 | No Pulay (DIIS). |
20 | Pulay. |
100 | No Camp-King. |
200 | Camp-King. |
1000 | Use pseudo-diagonalization. |
2000 | No pseudo-diagonalization. |
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. |
IOp(4/22)
L402: Derivatives to do:
0 | None. |
1 | 1st derivatives. |
2 | 2nd derivatives. |
12 | Restart 2nd derivatives. |
100 | Do 1st derivatives analytically if possible. |
IOp(4/23)
L402: Number of iterations.
0 | Default. |
N | N. |
L405: NDiag.
IOp(4/24)
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). |
L405: NRow.
IOp(4/25)
L402: Wavefunction.
0 | Default (Same as 1). |
1 | Single determinant, RHF/UHF from IOp(4/5). |
2 | ROHF (NYI). |
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.
IOp(4/26)
Whether to mix orbitals in generated guess density.
0 | No. |
-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. |
IOp(4/28)
L402: SCF Convergence (10-N, default 10-7).
IOp(4/29)
L405: Number of core orbitals.
IOp(4/33)
Printing of guess.
0 | No printing. |
1 | Print the MO coefficients. |
2 | Print everything. |
IOp(4/34)
Dump option.
0 | No dump. |
1 | Turn on all possible printing. |
IOp(4/35)
Overlap matrix.
0 | Default (copy on disk is used). |
1 | Overlap assumed to be unity. |
2 | Copy on disk is used. |
IOp(4/36)
ZIndo reformatting.
0 | No. |
1 | Yes, reformat ZIndo integrals and wavefunction into RWF. |
IOp(4/37)
L402: Selection of old MNDO parameters.
0 | Defaults. |
1 | Old Si parameters. |
2 | Old S parameters. |
IOp(4/38)
Generalized density to use for natural orbitals.
0 | Default (-1, current for method on chk). |
N | Density number N. |
IOp(4/39)
Angle for mixing during Guess=Mix.
0 | Default (Pi/4). |
N | Pi/N. |
IOp(4/43)
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. |
IOp(4/44)
L405: Prepare input for CAS-MPZ when set to 1.
IOp(4/45)
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. |
IOp(4/46)
CI basis in CASSCF.
1 | Hartree-Waller functions for singlets. |
2 | Hartree-Waller functions for triplets. |
3 | Slater determinants. |
10 | Write SME on disk. |
IOp(4/47)
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). |
1 | Yes. |
IOp(4/48)
L402: Whether to do (sparse) conjugate gradient methods.
0 | No. |
1 | Yes. Use Lewis dot structure guess density. |
2 | Yes. Use diagonal guess density. |
IOp(4/60)
Override standard values of IRadAn.
IOp(4/61)
Override standard values of IRanWt.
IOp(4/62)
Override standard values of IRanGd.
IOp(4/63)
Flags for which terms to include in MM energy.
0 | Default (111111). |
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. |
IOp(4/65)
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. |
IOp(4/66)
Overlay 3 60 Shower Base
Dielectric constant to be used in MM calculations.
0 | Eps = 1.0. |
N | Eps = N / 1000. |
IOp(4/67)
Whether to use QEq to assign MM charges.
0 | Default (211 if UFF, 2 otherwise, 1⇒ 221). |
1 | Do QEq. |
2 | Don’t do QEq. |
00 | Default (20). |
10 | Do for atoms which were not explicitly typed. |
20 | Do for all atoms regardless of typing. |
000 | Default (200). |
100 | Do for atoms which have charge specified or defaulted to 0. |
200 | Do for all atoms regardless of initial charge. |
IOp(4/68)
L402: Convergencecriterion for micro-iterations.
0 | Default. |
N | 10-N. |
Overlay 3 6000
IOp(4/69)
Whether to do a new additional guess in addition to reading orbitals from the RWF.
0 | Default (2). |
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. |
IOp(4/71)
L402: Write out AM1 integrals.
0 | No |
1 | Yes |
IOp(4/72)
Irreps to keep in MCSCF CI-wavefunction.
0 | All |
IJKLMNOP | List of up to 8 irreducible representation numbers to include. |
IOp(4/80)
The maximum conjugate gradient step size (MMNN).
0000 | No maximum step size. |
MMNN | Step size of MM.NN. |
IOp(4/81)
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). |
IOp(4/82)
Conjugate-Gradient Parameters.
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. |
1000000 | No preconditioning. |
IOp(4/90)
L402: Step size in dynamics (see IOp(4/8) in L118).
0 | Default (0.025 femtosec). |
N | N*0.0001 femtosec. |
IOp(4/91)
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. |
IOp(4/92)
L402: Maximum points in one trajectory (see IOp(4/42) in L118).
0 | Default (100). |
N | N points in trajectory. |
IOp(4/93)
L402: Read isotopes for trajectory (see IOp(4/45) in L118).
0 | Do not read isotopes. |
1 | Read isotopes. |
IOp(4/110)
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. |
IOp(4/111)
IDoV in Harris guess. See HarFok for details.
0 | Default (2). |
Overlay 3 600
IOp(4/112)
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) |
IOp(4/113)
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). |
IOp(4/114)
Which ONIOM system is being done, which is sometimes needed by external procedures.
0 | Default (1). |
1 | Real system. |
2 | Model system for 2-layer, middle for 3-layer. |
3 | Small model system for 3-layer. |
IOp(4/115)
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. |
2000 | Full FC. |
IOp(4/116)
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). |
IOp(4/117)
Set flag for BD Guess=Read.
0 | No. |
-1 | Yes. |
IOp(4/118)
Whether to do GHF/Complex diagonalization for Harris and Core guesses.
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0 | Default (1). |
1 | Yes. |
2 | No, generate UHF guess and convert. |
IOp(4/119)
Printing MM energy contributions and force field parameters.
0 | Default (print contributions if #p). |
1 | Print contributions. |
2 | Don’t print contributions. |
00 | Default (20). |
10 | Print all terms in the force field. |
20 | Don’t print the force field. |
IOp(4/120)
L402: Number of MM microiterations allowed.
0 | Default, based on N Atoms but at least 5000. |
0 | N. |
Overlay 3 60 Inch
IOp(4/121)
Convergence of iterative Harris guess.
0 | Default (0.02). |
N>0 | N/10000. |
N<0 | 10N. |
IOp(4/122)
Maximum number of iterations for iterated Harris:
0 | Default, 20. |
IOp(4/123)
Control of generation QEq charges in Harris guess. See description ICntrl in GenChg.
IOp(4/124)
L402: File options for External.
IOp(4/125)
L402: Options for unformatted i/o file.
IOp(4/126)
L402: IDefCm for External.
IOp(4/127)
Whether to print atomic spin vectors, etc.
0 | Default (2). |
1 | Yes. |
2 | No. |
IOp(4/128)
Whether to print analysis of projection for read-in guesses: Gemini: the duplicate finder 2 5 0 download free.
0 | Default (122 if using symmetry in diagonalization, 222 otherwise). |
1 | Yes. |
2 | No. |
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. |
IOp(4/129)
Whether to read energy from chk during Guess=Read (i.e., with SCF=Skip):
0 | Default(No). |
1 | Yes. |
IOp(4/130)
Store dispersion energy and derivatives as total?
0 | Default (No). |
1 | Yes. |
IOp(4/131)
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. |
IOp(4/132)
Copy MOs from chk file to reference phase file on rwf. Reference CIS/TD amplitudes are also copied, if found on the chk file.
0 | Default(No). |
1 | Copy. |
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]
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