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IOp(4/5)

Type of guess.

0 Default. This uses the Harris functional unless atoms heavier than Xe are present, in which case Huckel is used.

1 Read guess from the checkpoint file.

2 Guess from 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 currently 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.

15 Read the name of a checkpoint file from the input stream and read guess MOs from it.

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.

Note that variable IGuess here has 4,3,2,1 corresponding to 1,2,3,4 above. IGuess values of 10-14 are

generated internally and are the sparse versions of 0 and 5-8.

IOp(4/6)

L401: Projection of read in initial guess.

0 Default (1 below).

1 Force projected guess, even when bases are identical.

2 Suppress projection.

00 Default orthogonalization (perform).

10 Schmidt orthogonalize guess orbitals.

20 Suppress orthogonalization.

000 Default MO checking (yes).

100 Check MOs for othornormality.

200 Don't check MOs for othornormality.

IOp(4/8)

L401: Alteration of configuration.

0 Do not alter 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.

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.

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.

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 (6,4 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.

For unprojected single diagonalization guess:

0 Default (same as 1).

1 Use bare core matrix.

2 Dress core Hamiltonian with QEq-based density.

3 Use Harris Functional.

000 Default, same as 2.

100 Use SG1 and 10^-6 accuracy in Harris guess

200 Use FineGrid and 10^-8 in Harris functional.

300 Use UltraFine and 10^-8 in Harris functional.

400 Use user's IRadAn and 10^-8 in Harris functional.

500 Use (199,974) 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).

IOp(4/15)

L401: Spin-state for initial guess.

0 Use multiplicity in /Mol/.

N Use multiplicity N. This is useful for generating guesses for open-shell singlets or unusual spin states involving orthogonal orbitals 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.

0 Default (same as 2).

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.

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.

IOp(4/21)

L402: 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).

NRow in L405.

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.

10 binary switches in L405.

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.

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. The configurations will not be listed unless

see below.

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.

-1 No, use the Lewis dot structure to generate a sparse guess directly.

0 Default (-1 if sparse is turned on).

N Yes. Use threshold 10**-N.

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(4/64)

Cutoff for MM non-bonded term.

0 Default (no cutoff).

N 10**-N.

IOp(4/65)

Tighten the zero thresholds as the SCF calculation proceeds.

0 Default: Yes, initial threshold 5x10-5.

1 No variable thresholds.

N Yes, initial threshold 10**(-N).

N<-100 Yes, initial threshold 5 x 10 ** (N+100).

IOp(4/66)

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: Convergence criterion for micro-iterations.

0 Default.

N 10**(-N).

IOp(4/69)

Whether to do a new additional guess in addition to reading orbitals from the RWF.

0 Default: yes if no Guess=Alter, Harris guess, and not a small geometry step.

1 Do the extra guess regardless.

2 Do not do the extra guess.

3 Do the extra guess and store as the initial Fock matrix.

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).

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.

N¹4 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 Nth external 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.

0 Default (1).

1 Yes.

2 No, generate UHF guess and convert.

IOp(4/119)

Printing MM energy contributions and force field parameters.