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. |
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. |
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. |
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 N^{th} excited state. |
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}. |
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.
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 N^{3} 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. |
IOp(9/12)
L902: Test flag.
L908: Debug flag.
IOp(9/13)
L902: Symmetry constraint of output wavefunction from Stable=Opt.
0 | Yes. |
1 | No. |
L909: 1 for Test mode.
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. |
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. |
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, 2N^{3} words for derivatives). |
0 | Default (same as -3). |
M | Use disk storage for partially transformed integrals handling M occupieds at once. |
L913, L914: Control of in-core integrals for W(Tilde).
-6 | Force in-core storage. |
-3 | Suppress in-core storage. |
0 | Default: in-core if possible. |
1 | Use AO integral algorithm (L914 only). |
IOp(9/17)
L914: Functional to use.
L918: Auto-adjustment of TAU.
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. |
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. |
IOp(9/20)
L901: Whether to update the total energy with the MP2 energy.
0 | Yes. |
1 | No (used in HF second derivative calculations). |
IOp(9/21)
L902: Guess for eigenvector of y-matrix.
IOp(9/22)
L919: Conversion factor.
-1 | Read in factor in format D20.10. |
0 | Default of 10^{-8}. |
N | 10^{-N}. |
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 N^{6} algorithm. |
4 | Do CIS(D) with N^{5} algorithm. |
The functional is given by IOp(17).
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. |
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.
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. |
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. |
IOp(9/31)
L902, L918: Print vectors and matrices.
0 | No. |
1 | Yes. |
IOp(9/36)
Compute the T1 Diagnostic of T.J. Lee.
0 | No. |
1 | Yes. |
IOp(9/37)
The Maximum dimension for the coupled cluster extrapolation. The default is 5 for RLE, and 10 for BFGS.
IOp(9/38)
Minimum dimension for the BFGS coupled cluster. The default is 3. Not meaningful for DIIS extrapolation.
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).
IOp(9/40)
L906: Reference wavefunction for MP2.
0 | Default (HF). |
1 | CASSCF. |
2 | HF. |
L913, L914: Threshold for printing eigenvector components.
0 | ITHR = 1 |
N | ITHR = N |
Where threshold = GFLOAT(10)^{-ITHR}
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. |
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 } |
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).
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. |
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. |
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. |
IOp(9/47)
L914: Control of Davidson iterations.
0 | Usual. |
1 | Don’t do any iterations (Guess=Print). |
2 | Stop after first iteration. |
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).
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. |
IOp(9/50)
Frozen-core handling for BD.
0 | Default (2 if "fake" frozen-core transformation done). |
1 | Old method: core orbitals are not updated from their initial values. |
2 | Update core orbitals according to BD criteria. |
3 | Update core orbitals acc. to BD criteria, compressing MO integrals for use during CC iterations. |
IOp(9/60)
Override standard values of IRadAn.
IOp(9/61)
Override standard values of IRanWt.
IOp(9/62)
Override standard values of IRanGd.
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.
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. |
IOp(9/70)
L913: CIS/TDA or TD.
0 | Default (CIS for HF, 1 for TD-HF and TD-KS with hybrid functionals, 2 for TD-KS with pure functionals). |
1 | RPA using general, non-Hermitean algorithm. |
2 | RPA using Hermitean scheme for pure DFT, converted here to 1 for hybrid functionals and HF. |
3 | CIS/TDA. |
IOp(9/71)
L914: Whether to do an extra iteration after Davidson convergence.
0 | Default (No). |
1 | Yes. |
2 | No. |
IOp(9/72)
L914: Whether to compute frequency-dependant polarizabilities.
0 | No. |
1 | Yes. |
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). |
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). |
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. |
IOp(9/76)
L914: Maximum number of vectors during Davidson.
0 | 200. |
N | N. |
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. |
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). |
IOp(9/82)
L904: Convergence tolerance for CBS localization.
0 | Use the default. |
N | Use 10^{-N} |
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. |
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. |
IOp(9/85)
Flags for SAC-CI.
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. |
IOp(9/87)
AO Integral threshold.
0 | Default, N=10. |
N | Discard contributions expected to be smaller than 10^{-N}. |
IOp(9/101)
L914, L926: Raffenetti in DD1Dir.
IOp(9/104)
Number of states in CIS guess for EOM-CC.
0 | Same as regular NState (IOp(9/41). |
N | N. |
IOp(9/105)
Maximum batch size in CISAX:
0 | Default, unlimited. |
N | No more than N density/Fock matrices at a time |
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. |
IOp(9/114)
L914: Number of EOM states per irreducible representation, used to decide on number of CIS states to do for guesses.
IOp(9/115)
Abelian symmetry in CIS/TD:
0 | Default, 1 for direct, 2 for in-core. |
1 | Use the petite list. |
2 | Replicate integrals. |
3 | No integral symmetry used. |
00 | Default, 10 for petite list, 20 otherwise. |
10 | Symmetrize update vectors in DiskD. |
20 | Do not symmetrize vectors. |
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. |
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). |
IOp(9/118)
L914: First occupied orbital to include in guesses.
0 | First non-frozen orbital. |
N | Active orbital number N. |
IOp(9/119)
L914: Last occupied orbital to include in guesses.
-M | All but the highest M active occupieds. |
0 | Last non-frozen occupied orbital. |
N | Active occupied orbital number N. |
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. |
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. |
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. |
IOp(9/124)
Epsilon-infinity for SOS with EOM.
IOp(9/125)
Whether to make permuted copies of integral buckets.
0 | Default (1). |
1 | Yes. |
2 | No. |
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. |
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. |
IOp(9/128)
Approximate CC/EOM.
0 | Default. |
1 | EOM-MBPT2. |
2 | P-EOM-MBPT2. |
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. |
IOp(9/131)
In-Core Code.
0 | Default (1). |
1 | Use if possible. |
2 | Off. |
3 | On, error if things don’t fit. |
IOp(9/132)
Test kill and restart.
0 | Off. |
1 | On. |
Last updated on: 21 October 2016. [G16 Rev. C.01]