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IOp(10/5)

Calculation of first derivatives of post-SCF energies. Only implemented for closed-shell and UHF.

0 No.

1 Calc. D E(MP2) / D R

2 Calc. D E(CID) / D R

3 Calc. D E(CISD) / D R

4 Calc. D E(CIS) / D R

5 Calc. D E(CCD) / D R

6 Calc. D E(CCSD/QCISD) / D R

7 Calc. D E(BD) / D R

8 Calc. D E(MP3) / D R

9 Calc. D E(MP4) /D R

00 Default CPHF usage (Z-vector unless HF D2E).

10 Full 3*NAtoms CPHF.

20 Z-Vector method.

30 Test Z-Vector using full CPHF.

000 Default derivative processing -- just set up here unless doing HF 2nd derivatives simultaneously.

100 Compute F1 and S1 derivative terms here.

200 Don't process any derivative terms here. Setup for external processing of W and Z.

IOp(10/6)

Calculation of the second derivatives of the SCF energy. Available for RHF and UHF only.

0 No.

1 Yes, do D2 E(SCF) / D R(I) D R(J).

2 Setup for MP2 2nd derivatives (i.e. No contributions to the force constants are done here).

00 Default: use new Px/Wx digestion code if possible, save as little data as possible.

10 Use old Px/Wx digestion code.

20 Use new Px/Wx code but save both S1 and F1 over MOs.

30 Use new Px/Wx code and don't save S1 but do save F1.

100 Compute dipole derivatives using only electric field CPHF and F(x) matrices.

200 Compute dipole-dipole, dipole-quadrupole, and OR tensors.

300 Combination of 100 and 200

1000 Set up for GIAO MP2 calculation.

10000 Do DFT 3rd derivatives.

20000 Do hyperpolarizabilities for second-harmonic generation.

000000 Default (don't do magnetic susceptibility).

100000 Do magnetic susceptibility.

200000 Don't do magnetic susceptibility.

N000000 Limit IDoFFX to N, 9=> IDoFFX=0.

IOp(10/7)

RMS convergence on C1(I,A) contributions. The max element is tested against 10* this value.

0 Default: 1.D-8, except 1.D-10 for Z-Vector CPHF or SSC including Fermi Contact.

N 1.D-N.

L1003: Accuracy of CPMCSCF convergence. Only used for Direct CPMCSCF. Convergence = 10**(-K). For default value, see IOp(50).

IOp(10/8)

Selection of linear equation solution method.

0 Default (same as 2, except for ZDO non-ONIOM-EE).

-1 Solve CPHF for each variable in a separate call to LinEq1.

1 Expand each variable in a separate expansion space.

2 Solve all equations together, possibly reverting to the old (one variable at a time) method in the secondary solution.

3 Invert the A matrix directly.

0x Default: invert reduced A-matrix directly, unless the number of right-hand sides is significantly larger than the dimension of A.

1x Use recursive DIIS with simultaneous solution.

2x Invert the reduced A-matrix.

IOp(10/10)

Control of CPMCSCF during avoided crossing/conical intersection searches.

L1003: The most useful options for IOp(10) are as follows (assumes L510 is run with IOp(14)=310000 or 300000):

600006 Optimize lowest energy point on a conical intersection (or n-1)hyperline IOp(10)=600006. This takes one state to be IOp(28) and the other IOp(28)-1.

600005 As for IOp(10)=600006 but solves CP-MCSCF equation. Usually a very small correction but you must check. Needs IOp(17)=200 in l510 (Orbital Hessian).

300006 or 300005 Optimize (e2-e1)**2. Not meaningful by itself but can be used to start a difficult crossing search.

700007 Computes the SA-CPMCSCF corrected gradient for the Ivec state, and writes it for use in other links. Also computes the SA second derivatives. (The only approximation is the neglect of the second order orbital rotation derivatives.)

700006 Computes the SA-CPMCSCF corrected gradient for the Ivec state, and writes it for use in other links.

000 00X Extras at CP-MCSCF, where X=:

1: Non-optimum orbitals (obsolete).

2: Non-optimum vector (obsolete).

3: Non-optimum orbitals without Z-vector trick (obsolete).

4: Calculate Ha contribution to Der Cp via<Ci|H|Cj>disactivated.

5: Conical intersection information.

6: Conical intersection information without solving CP equations (approx. values).

7: Compute approximation of the SA second derivatives.

8: Conical intersection information using Z-vector trick. (This option should be set if solving the cpmcscf equations for either a SA gradient or conical intersection optimization only compatible with IOp(50=2 or 3 or with Hessian inversion IOp(17=0).

000 QL0 Reserved for future use.

00N 000 Other state in grdiff/dercpl.

N: Calculate the derivative couplings of the N th state. Defaults to IOp(28)-1 so not required.

0M0 000 Contribution to be included at derivative coupling, where M=:

0: Both CI and orbs are included. DC=Ea+Ex+Ey.

1: Only CI contribution. DC= Ea.

2: CI and ortho contributions will be included. DC= Ea+Ey.

3: Only orbital contribution will be here DC=Ex.

4: Orbital and ortho contributions .DC=Ex+Ey.

K00 000 Which gradient to use at the optimization links, where K=:

0 : (Scaled gradient difference or Fxyz).

1: Derivative coupling(without division by energy diff.)

2: -//- -//- ( after -//- -//- -//- )

3: Unscaled gradient difference * E2-E1.

4: Projection of ivec gradient.

5: Read forces from the input stream (test purposes).

6: Normalized gradient difference * E2-E1 + projected ivec gradient (conical intersection searches).

7: iVec gradient.

8: force (n-1) intersection search (to be used if GD is small).

IOp(10/11)

Largest matrix for direct inversion in LinEq2.

0 Default (5000).

-1 Always use DIIS, never invert directly.

N Use DIIS recursively if the matrix has dimension N or larger, or if the dimension is at least N/2 and there are many perturbations (i.e., for large ONIOM-EE cases).

IOp(10/13)

The nature of the perturbation(s).

0 Default (1st order nuclear and electric field).

IJKL Nuclear Lth order. Electric field Kth order. Magnetic field Jth order. Nuclear magnetic moment Ith order.

IOp(10/14)

Whether to update dipole and polarizability derivatives.

0 Default (yes if IOp(5)=0).

1 Update dipole.

2 Don't update dipole

10 Update polarizability.

20 Don't update polarizability.

100 Force 2nd order cphf for polarizability derivatives.

IOp(10/15)

What to do with expansion vectors from the linear equations.

0 Default (2).

1 Save vectors at end.

2 Delete vectors at end of each CPHF.

3 Pass vectors from 1st to 2nd order CPHF, but delete at end of link (off given defaults in CPHF).

4 Save only static electric field solutions.

00 Default (use old vectors if available).

10 Use old vectors if available.

20 Ignore old vectors.

Note that because of numerical instabilities in the simultaneous solution method, reusing old expansion vectors for new B vectors can reduce accuracy. This may be acceptable in the electric field second order CPHF, which is used only for one term in polarizability derivatives and for which the accuracy requirements are less stringent, but use of electric field expansion vectors for nuclear coordinate CPHF can cause errors of up to 1 cm**-1 with current tolerances. This option is normally used to pass 1st order electric field results to the second invocation of 1002 during frequency calculations.

IOp(10/16)

Convergence in secondary linear equations (only for simultaneous solution).

0 Use standard machine tolerance (MDCutO) on maximum and rms.

N Convergence is 10**(-N) for max and rms.

IOp(10/17)

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.

L1003: Controls direct or in-core version of CPMCSCF.

000 In-core version. Must be used with IOp(5/17=200).

400 Direct solution of CPMCSCF equations. Must be used with IOp(5/17=400).

IOp(10/18)

Whether to do correct or approximate CPHF.

0 CPHF is done correctly.

1 The A-matrix is neglected, and hence the U-matrices are set equal to the B-matrices (i.e., uncoupled Hartree-Fock is used).

2 The U-matrices are set to zero.

3 Only a single set of products AX are computed, independent of convergence criteria. Simultaneous solution is implied.

IOp(10/19)

Whether overlap (S1) terms must be included.

0 Default (yes, unless ZDO).

1 Yes.

2 No.

Note that the appropriate RWF (588) must be present in any case.

IOp(10/20)

How to handle 2e integral contributions.

0 Default (decide on the fly).

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, i.e. force AO or direct.

4 Don't use <IA||BC> integrals, even if present.

MNx Use option MN in control of 2e integral calculation.

IOp(10/21)

Whether to store Uai, Spq, and full MO Fock matrix derivatives in permanent RWFs.

0 Default (No).

1 Yes. Disables use of symmetry to reduce the size of the CPHF problem here.

2 No.

10 Save magnetic MO derivatives.

IOp(10/22)

Which multipole (electric field) perturbations to include? Only used if J part of IOp(10/13) is non-zero.

0 Default. Uniform electric field (dipole) only.

1 Dipole (uniform electric field).

2 Quadrupole (electric field gradient, all 6 Cartesian components).

3 Octupole.

4 Hexadecapole.

IOp(10/28)

State for CPMCSCF.

0 Default (ground state).

N Nth excited state.

IOp(10/29)

Use of Raffenetti integrals during direct SCF.

-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 FoFDir decide.

1 All integrals are done as regular integrals.

N Integrals with degree of contraction greater than or equal to N are done are regular integrals.

IOp(10/30)

In-core storage of 2e integrals.

0 Default -- do if possible in direct calculation.

1 Force in-core storage; recover ints if available on RWF 610.

2 Force recomputation.

IOp(10/31)

Whether to use symmetry to reduce the number of CPHF equations.

0 Default (yes).

1 No.

2 Yes.

IOp(10/32)

L1003: Whether to read D2E file.

0 Default (No).

1 Yes.

2 No.

X Derivative integrals calculation control. Default is 3.

X=1: Disk version D2E file must be present.

X=2: Do direct derivative integrals calc.

X=3: Do direct derivative integrals via 3/4 transformation method.

IOp(10/45)

Type of gauge transformations to perform to calculate the current distribution within the molecule, and hence the molecule's other magnetic properties.

-1 None.

0 Default (16 if doing magnetic CPHF).

1 Use single gauge origin - the gauge used to calculate the angular momentum perturbed wavefunctions.

2 Use IGAIM method - gauge origin coincident with the nucleus of the integrated atomic regions.

4 Use CSGT method.

8 Use single gauge origin - the coordinates of which are read in (in Angstroms).

16 Use GIAOs.

IOp(10/46)

Whether to calculate dipole and rotational strengths (VCD).

0 No (Default).

1 Yes.

2 No.

3 Do only optical rotational using GIAOs.

4 Do velocity optical rotation (CPHF for r x Del perturbation).

5 Do velocity optical rotation (CPHF for Del perturbation).

6 Do velocity optical rotation (CPHF for both Del and r x Del).

7 Do length optical rotation with GIAOs (electric field CPHF).

8 Do length optical rotation with GIAOs (magnetic field CPHF).

IOp(10/47)

Whether to do spin-spin coupling constants.

0 Default (No).

1 Yes.

2 No.

3 Just do the Fermi-contact contribution.

4 Yes, but do not print/store the Fermi-Contact contribution. (This assumes that the FC term was done in a previous job step).

IOp(10/48)

Whether to operate only over perturbations involving active atoms.

0 Default (for nuclear, compress if overlay 11 did).

1 Compress.

2 Don't compress. For SSC or frequencies with frozen atoms, do CPHF for all atoms, even frozen ones.

3 Don't compress, but blank contributions for inactive atoms.

4 Compress and store force constants only over active atoms (for ONIOM(MO:MM) Opt=CalcFC with micro-iterations).

5 Permute the order of permutations here in order to put QM atoms ahead of electronic embedding atoms.

10 Read a list of atoms to include in perturbations.

000 Default (100).

100 All ONIOM-active, non-frozen nuclei are included in nuclear perturbations.

200 Atoms which are not used in the redundant internal coordinate set are not included in the list of perturbations. Saves time for ONIOM-EE non-quadratic Opt=CalcFC.

0000 Default (do not include frozen atom coordinates in perturbations unless saving Fock-derivatives).

1000 Keep frozen atoms in the perturbation list.

When Fermi-contact spin-spin couplings are read from a previous job step, the same atoms are selected when computing the other terms.

IOp(10/49)

Flag for doing FD polarizability derivatives.

0 Default (No).

1 Yes, using production interchange.

2 Yes, using partial interchange.

3 Yes, doing 2nd order cphf.

10 Also do dipole-quadrupole polarizability derivatives.

100 Also do dipole-magnetic dipole polarizability derivatives.

IOp(10/50)

L1003: This controls mode of action of the CPMCSCF. The 3*(Natom-1) linear equations are either solved in turn or an iterative tridiagonal solution of the inverse of Hessian is developed. The first method is very expensive because it scales as 3*(Natom-1)*Nbasis**2 whereas the second scales as Nbasis**2.

0 Default, same as 3.

1 Solve each atom in turn. This is the most accurate approach but it is much more expensive. The recommended value of IOp(7) is 7 (10**(-7)).

2 DIIS method with multiple rhs.

3 DIIS method with multiple rhs. Forces scalar multiplications.

4 Tridiagonal solution of inverse of Hessian. (Default). The recommended value of IOp(7) is 12 (10**(-12)).

IOp(10/55)

Options for trajectory surface hopping calculations.

See mcscf.F for descriptions.

IOp(10/60)

Override standard values of IRadAn. The default here is -3, two steps down from default, unless post-SCF gradients are being computed, in which case the same grid is used as in the rest of the calculation.

IOp(10/61)

Override standard values of IRanWt.

IOp(10/62)

Override standard values of IRanGd.

IOp(10/63)

Change FMM defaults.

0 Default: Use FMM if turned on globally, use more aggressive cutoffs in Xc integration, use more aggressive cutoffs in integrals and FMM unless doing NFx.

1 Turn off FMM here regardless.

2 Use FMM if turned on globally.

3 Turn FMM on here regardless.

10 Use global cutoffs.

20 Use local, lower cutoffs suitable only for CPHF/CPKS.

100 Turn off FoFCou as well as FMM.

IOp(10/70)

L1003: Memory estimation scheme:

0 or 1 Better memory estimation for ¾ integral transformation (Default).

2 Old memory estimation.

IOp(10/72)

Whether to do frequency-dependant properties.