|
5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 28 30 31 36 37 38 40 41 42 43 44 45 46 47 48 49 50 60 61 62 67 70 71 72 73 74 75 76 77 81 82 83 84 85 86 87 101 104 108 114
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. 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. 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. 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. L913: Whether to use fast routines. 000 Default (Slava, fast and R where possible). Corresponds to 242 for closed shell and 231 for open shell. 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. 0 We are not doing gradients, FP or CIS-MP2 N We are interested in the Nth excited state. 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. 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. L908: Flags for Green's function calculations. 0 1 Force direct computation of <ab||cd> contributions. 2 Force direct computation of <ia||bc> contributions. 00 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. 10000 Read EMin, EMax, and pole strength warning level on one line. Link 909 only. 20000 Do OVGF instead of whatever is the default. L902: Test flag. L913: Spin projection control. 0 Default (1). 1 Do basic projection. 2 Include triples. L902: Test flag. L902: Symmetry constraint of output wavefunction from stable=opt. 0 Yes. 1 No. 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. 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. 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). L918: Auto-adjustment of TAU. Iteration scheme: DE= (in A(S)=W(S)/(DE-DELTA(S))) I.E. in the formation of a new wavefunction. 0 1 W(0)/A0. Always. 2 0. Always. 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. L901: Whether to update the total energy with the MP2 energy. 0 Yes. 1 No (used in HF second derivative calculations). L902: Guess for eigenvector of y-matrix. L919: Conversion factor. -1 Read in factor in format D20.10. 0 Default of 10**-8. N 10**-N. 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. 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. 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. 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. 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. L902, L918: Print vectors and matrices. 0 No. 1 Yes. Compute the T1 Diagnostic of T.J. Lee. 0 No. 1 Yes. The Maximum dimension for the coupled cluster extrapolation. The default is 5 for RLE, and 10 for BFGS. Minimum dimension for the BFGS coupled cluster. The default is 3. Not meaningful for DIIS extrapolation. 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). L906: Reference wavefunction for MP2. 0 Default (HF). 1 CASSCF. 2 HF. L914: Threshold for printing eigenvector components. 0 ITHR = 1 Where threshold = GFLOAT(10)**(-ITHR) 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. 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 ( 333 ( Bits Matrix Method 1 AA,BB } NYI 10 AB }--> Force DAVIDSON in A.O. basis. NYI 100 BA } 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 } L914: How to handle subsequent Davidson iterations. 0 If this is not a restart, then half the number of states at the second iteration. If this is a restart, then don't. 1 Force Davidson to half the number of states at iteration 2. 2 Force Davidson not to half the number of states at iteration 2. 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. L914: Debug option for comparing previous results. 0 Use Phycon to convert to eV's. 1 Use old conversion to eV's. 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. L914: Control of Davidson iterations. 0 Usual. 1 Don't do any iterations (guess=print). 2 Stop after first iteration. 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). 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. 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. Override standard values of IRadAn. Override standard values of IRanWt. Override standard values of IRanGd. 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. L913: CIS or RPA. 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. L914: Whether to do an extra iteration after Davidson convergence. 0 Default (No). 1 Yes. 2 No. L914: Whether to compute frequency-dependant polarizabilities. 0 No. 1 Yes. L914: Whether to do non-equilibrium solvation. 0 Default (Yes, if doing excited state energy without gradient, no for stability). 1 Yes. 2 No, use equilibrium. 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). 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. L914: Maximum number of vectors during Davidson. 0 200. N N. 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. 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). L904: Convergence tolerance for CBS localization. 0 Use the default. N Use 10**(-N) 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. 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. Flags for SAC-CI. 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. AO Integral threshold. 0 Default, N=10. N Discard contributions expected to be smaller than 10^-N. Raffenetti in DD1Dir. Number of states in CIS guess for EOM-CC. 0 Same as regular NState
(IOp(9/41). N N. L906: Whether to use matrix multiplication instead of PTrnI1 to transform the first (or back-transform the last) index. 0 Default. Decide on the fly looking at the ratio of NBas2p and NTT. 1 Yes. 2 No. NNN0 Use matrix multiplication if the ratio NBas2p/NTT is larger than 0.NNN. L914: Number of EOM states per irreducible representation, used to decide on number of CIS states to do for guesses. Last update: 12 May 2010 |
