Overlay 9

IOp(9/5)

Method

0	CISD. Configuration interaction with all single and double substitutions.
1	CID. CI with all double substitutions.
2	MP3. Third-order perturbation theory.
3	MP4(DQ). Fourth-order perturbation theory in the space double and quadruple substitutions.
4	MP4(SDQ). Fourth-order perturbation theory in the space single, double and quadruple substitutions.
5	MP4(SDTQ). Full fourth-order perturbation theory in the space of single, double, triple, and quadruple substitutions.
6	CCD. Coupled cluster theory with double substitutions.
7	CCSD. Coupled cluster theory with single and double substitutions.
8	QCISD.
9	BD.

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IOp(9/6)

L913: Criteria for termination of the iteration.

0	Default convergence criterion and maxcycle.
-2	Use regular default maxcycles even for BD.
-1	Read in maxcycles and convergence criterion (I2,D18.13).
N	Max N cycles.

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IOp(9/7)

Update the energy in Common/GEN/.

0	Yes, with the correlation energy, ECID in CID, ECISD in CISD EUMP3 in MP3, and EUMP4 in MP4 calculations.
1	Yes, with EUMP3.
2	Yes, with EMP4(SDQ) or EMP4(DQ) If singles are not available.
7	No.

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IOp(9/8)

L902: Constraint on output wavefunction for stability calculations (see link 902).

L907, L919: Number of roots (default 1 in 907 and 10 in 919).

L906: Term and method selection for debugging.

0	Default — all terms, L using AOs if frozen-core, using MOs if full.
1	Do AA only (semidirect only).
2	Do AB only (semidirect only).
3	Do BB only (semidirect only).
4	Do BA only (semidirect only).
10	Force out-of-core semidirect method.
20	Force out-of-core and quartic I/O method for L.
30	Force out-of-core and qintic I/O method for L.
100	Do L using AO integrals rather than <ia||bc>.
200	Do L using <ia||bc>.
300	Do 2nd order sigmas instead of L.
400	Do 2nd order sigmas for ionization of active occupieds only, including contributions from all orbitals including inactive ones.
NN000	Permute occupieds as for NN processors, regardless of actual number.

L913: Whether to use fast routines.

0	Default (Slava, fast and R where possible).
1	Original code (DD1,2,3, UMP41,2,3,4) for first iteration.
2	Use DD[1-3]R and UMP4xR (closed-shell) on 1st iteration.
10	Original code for 2nd and later iterations.
20	Use DD[1-3]R and UMP4xR (closed-shell).
30	Use DD1, UMp41U, UMP42, UMP43, DD4UQ.
40	Use DD1R, UMP41R, UMP42, UMP43, DD4RQ (closed-shell).
000	Default, same as 1.
100	Original routines.
200	Slava routines.

The defaults are 22 for RCI, 11 for UCI, 42 for RQCI, and 31 for UQCI.

L914: State of interest.

-3	Repeating stable=opt. End diag. as soon as we have a vector with a negative diagonal element.
-2	Do a stable=opt calculation.
-1	Do a stability calculation.
0	We are not doing gradients, FP or CIS-MP2
N	We are interested in the Nth excited state.

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IOp(9/9)

Convergence criterion (on energy for L913, wavefunction for L914).

0	Default:
	L913 single point: 10-7 energy, 10-5 wfn.
	L913 gradient or EOM-CCSD: 10-8 energy, 10-6 wfn.
	L914 single point: 10-4 wfn.
	L914 gradient: 10-6 wfn.
N	10-N.

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IOp(9/10)

L914: Whether to do "fake" frozen-core (i.e., with a full transformation).

0	No; follow /Orb/.
1	For AO usage (unused here).
2	Yes, note number of frozen core and virtual and reset /Orb/ for full.
3	Yes, and store full /Orb/ back on disk.

L902: Test flag.

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IOp(9/11)

L908: Flags for Green’s function calculations.

0	Normal use of MO integrals.
1	Force direct computation of <ab||cd> contributions.
2	Force direct computation of <ia||bc> contributions.
00	Normal production of intermediates (in-core if possible).
10	Force use of sort for intermediates.
100	Read window of MOs to refine in the same format as 801, but with two ranges on the same line for open-shell.
1000	Force N3 algorithm in GFSCMA.
00000	Default (2).
10000	P3 for ionizations and affinities.
20000	OVGF.
30000	OVGF + P3 for ionization (+ P3 for affinities, if <ia||bc> present)
40000	2nd order only.
50000	P3 + PPH3 (ionization) , or HHP3 (affinities).
60000	Truncation of virtual space.
70000	Make OVGF but remove (C1+D1). i.e. PPH3r.
80000	Default (P3 for ionizations).
100000	Read EMin, EMax, and pole strength warning level on one line. Link 909 only.
1000000	Save Dyson orbitals over the canonical MOs.

L902: Test flag.

L913: Spin projection control.

0	Default (1).
1	Do basic projection.
2	Include triples.

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IOp(9/12)

L902: Test flag.

L908: Debug flag.

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IOp(9/13)

L902: Symmetry constraint of output wavefunction from Stable=Opt.

0	Yes.
1	No.

L909: 1 for Test mode.

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IOp(9/14)

Non-iterative corrections.

ICNonI

0	No.
1	Fourth-order triples.
2	Fourth- and fifth-order singles and triples –QCISD(T), BD(T).
3	Same as 2, but save the amplitudes.
4	Same as 2, but do E4T as well.

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IOp(9/15)

Type of derivative information generated.

0	None.
1	Do Lagrangian in L906, L913, L914, L916.
2	Do AO 1st derivative terms as well in L906 and L914.
3	Set up for second derivatives in L906 and L914, doing the non-separable AO 2nd derivative terms in L906.
4	Do L and GIAO L(x) in L906.
5	Set up for second derivatives without AO terms. Same as 3 for L914; skips AO derivatives in L906.

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IOp(9/16)

L906: Control of (Semi-) Direct MP2.

-N	Do a maximum of (-N-6) occupieds per pass, using the fully out-of-core algorithm.
-6	Force the fully in-core algorithm.
-5	Try to minimize integral evaluations as for -3, but also force use of the fully out-of-core algorithm in Tran4D.
-4	Force a single integral evaluation as for -2, but also force use of the fully out-of-core algorithm in Tran4D.
-3	Try to minimize integral evals, using fully direct methods if possible, otherwise spill to disk.
-2	Force a single integral evaluation (two for UMP2) using disk-based algorithm.
-1	Force in-memory algorithm (fully direct MP2, requires 2OVN words of memory for E2, 2N3 words for derivatives).
0	Default (same as -3).
M	Use disk storage for partially transformed integrals handling M occupieds at once.

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IOp(9/17)

L914: Functional to use.

L918: Auto-adjustment of TAU.

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IOp(9/18)

Iteration scheme: DE = (in A(S) = W(S)/(DE-DELTA(S))) I.E. in the formation of a new wavefunction.

0	Use DE depending on the method used. (IOp(9/5)). For method = 0,1 DE = W(0)/A0. For method GT.1 DE = 0. Note that for perturbation methods (Method=2,3,4,5) DE is not really needed since the wavefunction formed never gets used.
1	W(0)/A0. Always.
2	0. Always.

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IOp(9/19)

Extrapolation.

0	Default: CI using old extrapolation, CC/QCI using RLE.
1	Do not extrapolate.
2	Use BFGS.
3	Use DIIS.
4	Use old extrapolation for CI.
5	Use RLE.
00	Use A as guess for Z.
10	Use scaled A as guess for Z.
100	Reset RLE for Z iterations.

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IOp(9/20)

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IOp(9/21)

L902: Guess for eigenvector of y-matrix.

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IOp(9/22)

L919: Conversion factor.

-1	Read in factor in format D20.10.
0	Default of 10-8.
N	10-N.

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IOp(9/23)

L919: Localization of orbitals.

0	None.
1	Localize occupieds.
2	Localize virtuals.
3	Localize both.
00	Default (same as 10).
10	Choose configurations by simple truncation.
20	Read in configurations.
000	Rettrup-Davidson RPA.
100	Jorgensen-Linderberg Hermetian RPA.
0000	Out-of-core method.
1000	In-core method.
00000	Singlet states.
10000	Triplet states.

L921, L922: Maximum order of perturbation theory.

L914: Correction to CIS.

0	No.
-2	Do primitive CIS-DFT.
-1	Yes (in primitive in-core program).
1	Yes (in MO Basis disk routine).
2	Do CIS-DFT instead.
3	Do CIS(D) with old N6 algorithm.
4	Do CIS(D) with N5 algorithm.

The functional is given by IOp(17).

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IOp(9/25)

Print pair contribution and weight to correlation energy.

0	No.
1	Yes, at the end of CI.
2	Yes, at each cycle.
3	Yes, at one cycle given by input (I3).
4	Yes, at first cycle and at end.

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IOp(9/26)

Normalization of the wavefunction.

0	Normalized to A(0) = 1.
1	SUM(S) A(S)2 = 1 (ALL S).

NOTE: Perturbation theoretical results are valid with NORM=0 ONLY.

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IOp(9/28)

Printing of dominant configurations.

0	Default (print coefficients 0.1 and above).
-3	Do not print coefficients.
-2	Print all coefficients every iteration.
-1	Scan the ‘A’ vector and print all coefficients.
N	Scan the ‘A’ vector and print all coefficients having coefficients greater than 0.0001*N.

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IOp(9/30)

Calculation of the one-particle density matrices:

00	Default (21 for CI, 22 otherwise).
1	Compute the CI one-particle density matrix.
2	Do not form the CI one-particle density matrix.
10	Compute the density correct to second order (NOT the same as the density corresponding to the MP2 energy).
20	Do not compute the density correct to second order.

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IOp(9/31)

L902, L918: Print vectors and matrices.

0	No.
1	Yes.

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IOp(9/36)

Compute the T1 Diagnostic of T.J. Lee.

0	No.
1	Yes.

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IOp(9/37)

The Maximum dimension for the coupled cluster extrapolation. The default is 5 for RLE, and 10 for BFGS.

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IOp(9/38)

Minimum dimension for the BFGS coupled cluster. The default is 3. Not meaningful for DIIS extrapolation.

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IOp(9/39)

L914: Pick out guesses from restart file or orthogonalize guesses to the states already on restart file (IOp(49) must be set to 1 or 2 for this option to be valid)

0	Just take guess from restart file.
N	Make N additional orthogonal guesses to those present.
-1	Read which N states to use (free format integers).

Warning: The states on the restart file MUST be orthogonal to the convergence requested (ie; the previous job indicates wavefunction not just expansion vectors has converged).

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IOp(9/40)

L913, L914: Threshold for printing eigenvector components.

0	ITHR = 1
N	ITHR = N

Where threshold = GFLOAT(10)^-ITHR

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IOp(9/41)

L914: Number of states to seek when using Davidson or number of states to print out information for when using DODIAG.

0	Default to 2 lowest.
N	N states.
-N	Read in principle component of N guesses (DAVIDSON) format I5 on last card before EOF.

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IOp(9/42)

Method and matrix blocks to work on in L914 (See below)

-NNN	Mapped directly to NNN below.
1	AO basis.
2	In-core. Mapped to 2, 222, or 20 as appropriate.
3	MO Mapped to 3, 333, or 30 as appropriate.
0	DEFAULT IS: 3 (RHF reference state)
333	(UHF reference state)

Bits Matrix Method

1	AA,BB }
10	AB (NYI) }–> Force DAVIDSON in A.O. basis.
100	BA (NYI) }
2	AA,BB }
20	AB }–> Force DODIAG to find all roots.
200	BA }
3	AA,BB }
30	AB }–> Force DAVIDSON in M.O. basis.
300	BA }

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IOp(9/43)

L914: How to handle subsequent Davidson iterations.

-N	Reduce after iteration N but also include states skipped due to energy criteria at the first iteration only.
-1	Do only the requested number of states from the beginning.
0	Default: (0 if restart, 1 for TD, 2 for TDA).
N	Davidson reduces the number of states after iteration N.

The number of extra states to do initially is set by IOp(117).

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IOp(9/44)

L914: Density matrix control for filling RWF 633.

0	Same as 2.
1	Do densities of each excited state.
2	Do densities and transition densities from ground.
3	Do densities, transition densities from ground, and transitions densities among all excited states.
1x	Do DCT analysis of charge-transfer character for each state.

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IOp(9/45)

L914: Debug option for comparing previous results.

0	Use Phycon to convert to eV’s.
1	Use old conversion to eV’s.

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IOp(9/46)

L914: Control of Davidson convergence.

<0	Use Ortvec convergence only.
0	Converge on the number of roots – IOp(41).
N	Converge on Ci Amplitudes for N lowest states.

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IOp(9/47)

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IOp(9/48)

Restriction on types of roots (Davidson RHF only).

0	Guess only singlets.
1	Same as 0.
2	Guess both singlets and triplets.
3	Guess only triplets.
4	Same as 2

Note: A singlet guess may result in a triplet root in extreme cases (small number of roots sought).

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IOp(9/49)

L914: Initial guess vectors.

0	Make a guess based on diagonal elements.
1	Use guess vectors already on RWF.
2	Use guess vectors already on CHK.
3	Generate guesses from CIS densities on CHK.
4	Generate guesses from CIS densities on RWF.
5	Same as 0.
00	Default (20 for CIS and TDHF, 10 for TDDFT).
10	Use SCF virtuals
20	Use IVOs.
30	Do IVOs without scaling densities (for debugging).
100	Do HF IVOs even if doing TD-KS.
1000	Force recomputation of integrals during IVO.

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IOp(9/50)

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IOp(9/60)

Override standard values of IRadAn.

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IOp(9/61)

Override standard values of IRanWt.

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IOp(9/62)

Override standard values of IRanGd.

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IOp(9/67)

L913 and L916: Type of convergence test.

0	Default: energy and gradient.
1	Converge on energy only.
2	Converge on energy and gradient.
3	Converge on gradient only.

Convergence on gradient is for extrapolated CI and QCISD procedures.

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IOp(9/68)

L914: IEOM (guess for EOM-CC)

0	No.
1	Yes. Default the number of states to do based on number requested for EOM, and convert reading densities if requested into reading amplitudes.

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IOp(9/70)

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IOp(9/71)

L914: Whether to do an extra iteration after Davidson convergence.

0	Default (No).
1	Yes.
2	No.

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IOp(9/72)

L914: Whether to compute frequency-dependant polarizabilities.

0	No.
1	Yes.

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IOp(9/73)

L914: Whether to do non-equilibrium solvation.

0	Default (Yes, if doing excited state energy without gradient, or cLR absorption or VEM, no for stability or cLR noneq=write).
1	Yes.
2	No, use equilibrium.
00	Default (same as 1).
10	Linear response.
20	Corrected linear response.
30	Vertical excitation model (NYI).

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IOp(9/74)

L914: Override default choice of frequency dependence of the XC functional.

0	Use default value.
N	Use form N (see IOp(9/88) in overlay 5).

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IOp(9/75)

L906: Whether to save amplitudes and <IJ||AB> integrals.

0	Save only if doing second derivatives (SqS12 set).
1	Save amplitudes.
2	Save amplitudes and integrals.

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IOp(9/76)

L914: Maximum number of vectors during Davidson.

0	200.
N	N.

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IOp(9/77)

Whether to save converged amplitudes on checkpoint file.

0	Default (No).
1	Yes.
2	No.
0x	Default (check ILSW).
1x	Ground-state amplitudes were read in. Set initial SAvail, etc. accordingly.
2x	Act as though amplitudes were not read in.
0xx	Default (check ILSW).
0xxx	Check ILSW to see if Z-amplitudes are available.
1xxx	Z-amplitudes were read in.
2xxx	Do not read Z-amplitudes.

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IOp(9/81)

L904: Minimum number of Pair Natural Orbitals (PNO) to start the extrapolations from, NStart.

0	Default — 5 (assuming CBS-4 calculations, i.e. 6-31+G(d’,p’)).
-N	Calculate the extrapolated value at N only.
N	Get the lowest energy value between CBS(N) and CBS(NVirt).

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IOp(9/82)

L904: Convergence tolerance for CBS localization.

0	Use the default.
N	Use 10-N

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IOp(9/83)

L904: Localization method.

-1	No localization.
0	Default (4).
1	Boys.
2	Population.
3	Boys+Population.
4	Minimal population.
5	No localization.
10	Do 2nd order.
100	Localize core even if not needed.

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IOp(9/84)

L904: Save CBS localized orbitals to RWF (this will overwrite the SCF orbitals, intended for visualization).

0	No, don’t save (default).
1	Yes, save them.

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IOp(9/85)

Flags for SAC-CI.

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IOp(9/86)

L906: Whether to generate data compressed to active atoms during mp2 frequencies with ONIOM.

0	Default (2).
1	Yes.
2	No.
3	Yes, and also store Hessian contributions over only active atoms.

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IOp(9/87)

AO Integral threshold.

0	Default, N=10.
N	Discard contributions expected to be smaller than 10-N.

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IOp(9/101)

L914, L926: Raffenetti in DD1Dir.

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IOp(9/104)

Number of states in CIS guess for EOM-CC.

0	Same as regular NState (IOp(9/41).
N	N.

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IOp(9/105)

Maximum batch size in CISAX:

0	Default, unlimited.
N	No more than N density/Fock matrices at a time

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IOp(9/108)

L906: Whether to use matrix multiplication instead of PTrnI1 to transform the first (or back-transform the last) index.

-1	Default. Decide on the fly looking at the ratio of NBas2p and NTT. Turned off for now.
0	Default (2).
1	Yes.
2	No.
NNN0	Use matrix multiplication if the ratio NBas2p/NTT is larger than 0.NNN.

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IOp(9/114)

L914: Number of EOM states per irreducible representation, used to decide on number of CIS states to do for guesses.

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IOp(9/115)

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IOp(9/116)

PCM options:

0	Default. PTE model: PCM only in the reference.
1	Activate PTED model for CCSD and BD. This method couples the T and Z equations.
2	PTE-S (ground or excited state).
3	PTES (ground or excited state).
4	EOM-PTE model: PTE method for ground state, but state-specific solvent response based on the L-T-R part of the EOM 1PDM for the excited state.
10	Linear Response.

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IOp(9/117)

L914: IFact (number of extra vectors for initial iterations):

-N	N.
0	Default – Max(4,NOp2), unless IOp(43) turns this off.
N	Max(4,NOp2,N).

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IOp(9/118)

L914: First occupied orbital to include in guesses.

0	First non-frozen orbital.
N	Active orbital number N.

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IOp(9/119)

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IOp(9/120)

L914: Minimum energy threshold for initial guesses.

-2	Read threshold in Hartrees.
-1	No minimum.
0	Default, same as threshold for converged states.
N	N/1000 eV.

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IOp(9/121)

L914: Minimum energy threshold for converged states.

-2	Read threshold in Hartrees.
-1	No minimum.
0	Default, -1.
N	N/1000 eV.

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IOp(9/122)

Linear response CCSD:

1	Polarizability.
2	Specific rotation (modified velocity gauge).
3	Specific rotation (length gauge).
4	Specific rotation (both MVG and LG).
10	Frequency dependent LR.

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IOp(9/124)

Epsilon-infinity for SOS with EOM.

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IOp(9/125)

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IOp(9/126)

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.

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IOp(9/127)

Whether to discard MO integrals at the end of this link.

0	Default (21).
1	Yes.
2	No.
10	Save IW{1,2,3}Sav if doing derivatives (for old deriv algs).
20	Do not save IW{1,2,3}Sav.

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IOp(9/128)

Approximate CC/EOM.

0	Default.
1	EOM-MBPT2.
2	P-EOM-MBPT2.

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IOp(9/130)

Algorithm control in CISGrd.

0	Default (1 for CIS, 3 for TDA/TD-HF/TD-DFT).
1	Single pass doing AX.
2	Two passes doing (A+B)(X+Y) and (A-B)(X-Y).
3	Single pass doing AX + BY.
0x	Default (1).
1x	Store XC overlap contributions in W.
2x	Store XC overlap contributions in S1.

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IOp(9/131)

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IOp(9/132)

Test kill and restart.

0	Off.
1	On.

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Last updated on: 21 October 2016. [G16 Rev. C.01]