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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 41 43 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 70 71 72 74 75 76 77 78 79 80 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136
Type of basis set. The same numbers are used for all basis sets, whether intended for use in expanding AOs (IOp(5)) or in expanding the density (IOp(82)). 0 Minimal STO-2G to STO-6G 1 Extended 4-31G,5-31G,6-31G 2 Minimal STO-NG (valence functions only) 3 Extended LP-N1G (valence basis for coreless Hartree-Fock pseudo-potentials) 4 Extended 6-311G (UMP2 frozen core optimized) basis for first row, MacLean-Chandler (12s,9p)-->(631111,52111) for second row. Use IOp(8) to select 5D/6D. 5 Split valence N-21G (or NN-21G) basis for first or second row atoms. (Various implementations may omit second row atoms.) See IOp(6) for determination of the number of Gaussians in the inner shell. 6 LANL ECP basis sets. IOp(3/6) selects options. 7 General see routine GenBas for input instructions. 8 Dunning/Caltech basis sets. Type selected by IOp(3/6). 9 Stevens/Basch/Krauss/Jasien/Cundari ECP basis sets for H-Lu. Type selected by IOp(3/6) for H-Ar. Literature citations in CEPPot. 10 CBS basis #1 -- 6-31+g(d,p) on H, He 6-311+G(2df) on Li - Ne 6-311+g(3d2f) on Na - Ar 11 CBS basis #2 -- 6-31G, use daggers if any polarization. 12 CBS basis #3 -- 6-311++G(2df,2p) on H - Ne 6-311++g(3d2f) on Na - Ar 13 CBS basis #4 -- 6-31+G(d,p) on H - Si 6-31+G(df,p) on P, S, Cl 14 CBS basis #5 -- Large APNO basis set. 15 CBS basis #6 -- Core correlation basis set. 16 Dunning
cc basis sets, type selected by IOp(3/6) (=0-4 for V 17 Stuttgart/Dresden ECP basis sets. IOp(3/6) specifies type. Literature citations in SDDPot. 18 Ahlrichs SV basis sets. 19 Ahlrichs TZV basis sets. 20 21 EPR-II basis sets. 22 EPR-III basis sets. 23 UGBS basis set. 24 G3large basis set. 25 G3MP2large basis set. 26 Coreless: Li,Be 2SDF, B-Ne 2MWB, rest LANL1MB. 27 DGauss basis sets, selected by IOp(3/6). 28 Auto-generated, useful only for density basis sets. 29 Spherical atomic densities: a single highly contracted s-Gaussian for each atom. Only useful for fitting sets. 30 One s-Gaussian per atom; dummy basis used for MM. 31 G3largeXP basis set. 32 G3MP2largeXP basis set. 33 G3 basis 1 - "6-31G(d)" basis set. 34 G3 basis 2 - "6-31+G(d)" basis set. 35 G3 basis 3 - "6-31G(2df,d)" basis set. 36 G4 QZ HF basis. 37 G4 5Z HF basis. 38 G4MP2 TZ HF basis. 39 G4MP2 QZ HF basis. 40 Weigand Coulomb fitting set. 41 Ahlrichs SVP Coulomb fitting basis. 42 Ahlrichs TZVP Coulomb fitting basis. 43 Ahlrichs/Weigand def2-SV basis. 44 Ahlrichs/Weigand def2-TZV basis. 45 Ahlrichs/Weigand QZV basis. 46 Fitting set matched to AO basis, or error if there is none. Converted here to matched value. 47 Fitting set matched to AO basis, or /Auto if there is none. Number of Gaussian functions. N STO-NG,N-31G,LP-N1G,STO-NG-VALENCE,
N-21G. Note if IOp(5)=3 and IOp(6)=8; LP-31G for LI,BE,B,NA,MG,AL LP-41G for other row 1 and 2 atoms. Default options IOp(6)=0 If IOp(5)=0 N=3 STO-3G If IOp(5)=1 N=4 4-31G If IOp(5)=2 N=3 STO-3G (valence) If IOp(5)=3 N=3 If IOp(5)=5 N=3 When IOp(5)=7 (general basis), this option is used to control where the basis is taken from. 0 Read general basis from the input stream. 1 Read the general basis from the RW-files and merge with the coordinates in blank common to produce the current basis. 2 Read the general basis from the checkpoint file. 3 Same as 1, for density basis (generated here from 1). 4 Same as 2, for density basis (generated here from 2). 1x Read from the alternate file and remove functions/ECPs for inactive atoms. Used for counterpoise calculations, where one wants to modify the basis differently during different steps. 2x Read from the other alternate file, saved before the basis is massaged, uncontracted, etc. This option is useful when doing general basis geometry optimizations or properties using a wavefunction on the checkpoint file. If non-standard ECPs are in use, they are read along with the basis set information. When IOp(3/5)=6 (LANL basis and potentials) this selects the type. 0 LANL1 ECP, MBS. 1 LANL1 ECP, DZ. 2 LANL2 ECP (where available, otherwise LANL1), MBS. 3 LANL2 ECP (where available, otherwise LANL1), DZ. When IOp(3/5)=8 (Dunning bases) this option selects the type. 0 Dunning full double-zeta. 1 Dunning valence double-zeta. 2 WAG basis (Dunning VDZ on first row, SHC ECP on second row). See Rappe, Smedley, and Goddard, J. Phys. Chem. 85, 1662 (1981) and J. Phys. Chem. 85, 3546 (1981). When IOp(3/5)=9 (CEP basis) this option selects the type (H-Ar only). 0 CEP-4G. 1 CEP-31G. 2 CEP-121G. When IOp(3/5)=17 (Stuttgart/Dresden ECP bases) this option selects the type according to. 6 SDD 7 SDD for Z > 18, D95 and no ECP otherwise. When IOp(3/5)=26 (Coreless basis) this selects the choice of basis (the same ECPs are used regardless). 0 Default (3) 1 Primitives which match the ECPs. 2 Functions from extended Huckel theory. 3 VSTO-4G basis for 1st row, along with LP-31G potential. N>3 Huckel basis for method N-1. When IOp(3/5)=27 (DGauss basis sets). 1 DGDZVP. 2 DZVP2. 3 DGTZVP. 4 DGA1 (fitting basis). 5 DGA2 (fitting basis). Diffuse and polarization functions. 0 None. 1 D-functions on heavy atoms (2nd row only for 3-21G). 2 2 d-functions on heavy atoms (Scaled up and down by a factor of 2 from the standard single-d values). 3 One set of d-functions and one set of f-functions on heavy atoms. (indicates an extra tight 2df with ccp basis sets.) 4 Two sets of d-functions and one set of f-functions on heavy atoms. 5 Three sets of d-functions. 6 Three sets of d-functions and one set of f-functions. 7 Three sets of d-functions and two sets of f-functions. 8 CBS-Q d(f),d,p polarization basis. 9 Tight d for VnZ+1 (W1 theory). 10 A set of diffuse sp-functions on heavy atoms. 20 Augment non-hydrogens only (cc basis sets only). 30 Augment with s, p, and d only (cc basis sets only). 100 P-functions on hydrogens. 200 2 sets of p-functions on hydrogens. 300 One set of p-functions and one set of d-functions on hydrogens. 400 Two sets of p-functions and one set of d-functions on hydrogens. 500 Three sets of p-functions. 600 Three sets of p-functions and one set of d-functions. 700 (2d,d,p) -- 2d on 2nd and later atoms, 1d on 1st row atoms. 1000 A diffuse function on hydrogens. Selection of pure/Cartesian functions. 0 Selection determined by the basis N-31G 6D/7F N-311G 5D/7F N-21G* 5D STO-NG* 5D LP-N1G* 5D LP-N1G** 5D General basis 5D/7F 1 Force 5D 2 Force 6D 10 Force 7F 20 Force 10F L308: Where to store dipole velocity integrals. 0 Usual place (572). -1 Write over the dipole length integrals (518). N Store in RWF N. Modification of internally stored bases (default 12000). 0 None. 1 Read in general basis data in addition to setting up a standard basis. 10 Massage the data in Common /B/ and Common /Mol/. 100 Add ghost atoms to /B/ so that every shell is on a separate center. 1000 Split S=P AO basis shells into separate S and P shells. 2000 Do not split S=P AO shells. 10000 Split S=P=D=... AO shells into S=P, D, F, ... 20000 Do not split AO S=P=D... shells. 100000 Uncontract the AO basis. 200000 Uncontract the density basis. 300000 Uncontract both basis sets. 1000000 Modification 1 for Fermi-contact spin-spin coupling. 2000000 Modification 2 for Fermi-contact spin-spin coupling. Control of two-electron integral storage format. 0 Regular integral format is used. 1 Raffenetti ‘1’ integral format is used. Can only be used with the closed shell SCF. 2 Raffenetti ‘2’ integral format. Suitable for use with the open shell (UHF) SCF. 3 Raffenetti ‘3’ integral format. Suitable for use with open shell RHF SCF and the post-SCF procedures, but not yet accepted by them. 9 Use ILSW to decide between Raffenetti 1 and 2. Flag for semi-empirical runs, to account for sparkles, translation vectors and d functions properly. 1 CNDO 2 INDO 3 ZINDO/1 4 ZINDO/S 5 MINDO3 6 MNDO 7 AM1 8 PM3 9 DFTB 10 PM6 11 PDDG Nuclear center whose Fermi contact terms are to be added to the core Hamiltonian. The magnitude is specified by IOp(3/15). Addition of electrostatic integrals to core Hamiltonian. 0 No. -1x SCRF calculation -- multiply moments by fudge factor for charged species. -7 Same as 0. -6 Read coefficients of field, starting with electric field, up through 34 elements (hexadecapoles) in free format, blank terminated. -5 Read components of electric field only from /Gen/ on checkpoint file. -4 Read components of moments off RWF 521 on checkpoint file. -3 Read components of electric field only from /Gen/. -2 Read components of moments off RWF 521. -1 Yes, read 12 cards with x,y,z components of electric field, followed by xx,yy,zz,xy,xz,yz electric field gradient, xxx, yyy, zzz, xyy, xxy, xxz, xzz, yzz, yyz, xyz field second derivatives, and xxxx, yyyy, zzzz, xxxy, xxxz, yyyx, yyyz, zzzx, zzzy, xxyy, xxzz, yyzz, xxyz, yyxz, zzxy field third derivatives in format (3D20.10). (These correspond to dipole, quadrupole, octupole, and hexadecapole perturbations). 1-34 Just component number n in the above order with magnitude given by IOp(3/15). he nuclear repulsion energy is also modified appropriately, and the electric field is stored in Gen(2-4). Magnitude of electric field. 0 Default. N N * 0.0001. Pseudopotential option 0 Default. ECPs if defined with the basis set. 1 Yes, read if general basis. 2 No. Specification of pseudo-potentials -1 Read potential in old format. 0 Default, based on IOp(3/5). 1 Use internally stored ‘coreless Hartree-Fock’. 2 Goddard/Smedley SECE/SHC potentials. 3 Stevens/Basch/Krauss CEP potentials. 4 LANL1 potentials. 5 LANL2 potentials. 6-7 Unused. 8 Read in from cards (see pinput for details). 9 Dresden/Stuttgart potentials - SDD combination. 10 Dresden/Stuttgart potentials - SDD for Z > 18, D95V, no ECP otherwise. 11 Dresden/Stuttgart potentials – SDF. 12 Dresden/Stuttgart potentials – SHF. 13 Dresden/Stuttgart potentials – MDF. 14 Dresden/Stuttgart potentials - MHF (first set). 15 Dresden/Stuttgart potentials - MHF (second set). 16 Dresden/Stuttgart potentials - MWB (first set). 17 Dresden/Stuttgart potentials - MWB (second set). 18 Dresden/Stuttgart potentials - MWB (third set). 19 Pseudopotentials for all coreless basis. 20 Alternative potentials for coreless basis. Printing of pseudo-potentials 0 Print only when input is from cards or if GFPrint was specified. 1 Print. 2 Don’t print. Specification of substitution potential types. 0 Don’t use any substitution potentials. N Replace the standard potential of this run (EG.CHF), with a substitution potential of type n wherever such substitution potential exists. Size of buffers for integral file. 0 Default (Machine dependant; 16384 integer words on VAX, 55296 words on Cray). N N integer words. Size of buffers for integral derivative file. No longer used. 0 Default (3200 integer words). N N integer words. Control of the pre-cutoff in the two-electron d-integral program. Used only in L312. 0 No pre-cutoff. 1 Pre-cutoffs designed for the 6-31G* basis. Disable use of certain basis functions. 0 Use all basis functions. 1 Read in a list of basis function numbers in Format (10I5), terminated by a blank line, and set their diagonal core Hamiltonian elements to +100.0. Printing of Gaussian function table. 0 Default (don't print). 1 Print old-fashioned table. 10 Print as GenBas input. 100 Print in more readable format. 1000 Print shell coordinates. 00000 Print AO basis using default primitive normalization. 10000 Print AO basis using coefficients of raw primitives. 20000 Print AO basis using coefficients of AO normalized primitives. 30000 Print AO basis using coefficients of J normalized primitives. 000000 Print density basis using default primitive normalization. 100000 Print density using coefficients of raw primitives. 200000 Print density using coefficients of AO normalized primitives. 300000 Print density using coefficients of J normalized primitives. Number of last two electron integral links. -2 Use integrals from a previous job read /IBF/ from the checkpoint file. -1 We are re-using integrals produced earlier in the current calculation; use the /IBF/ already on the RWF. 0 We are not using two-electron integrals. 1 Direct SCF. >0 Link number. Accuracy option. 0 Default. Integrals are computed to 10**-10 accuracy. 1 Test. Do all integrals as well as possible in L311. 2 STO-3G. Use old very inaccurate cutoffs in link 311. 10 Test. Do all integrals as well as possible in L314. 20 Sleazy. Use looser cutoffs in L314. Handling of small two-electron integrals. 0 Discard integrals with magnitude less than 10**-10. N Discard integrals with magnitude less than 10**-N. Special SP code control. 0 Default, use IsAlg. 1 All integrals with d's -- L311 does nothing. 2 SP integrals in link 311, d and higher elsewhere. L302: Accuracy. 0 Default (10**-13). N 10**-N. Control of two-electron integral symmetry. 0 Two-electron integral symmetry is turned off. 1 Two-electron integral symmetry is turned on. Note, however, the SET2E will interrogate ILSW to see if the symmetry RW-files exist. If they don’t, symmetry has been turned off elsewhere, and SET2E will also turn it off here. Use of symmetry in computing gradient (Obsolete). Whether to check the eigenvalues of the overlap matrix. 0 Default (5). 1 Yes. 2 No. 3 Yes, and reduce expansion space if linear dependence is found (NYI). 4 Yes, and use Schmidt orthogonalization to reduce expansion space. 5 Yes, using SVD to reduce expansion space. Integral package printing. 0 No integrals are printed. 1 Print one-electron integrals. 3 Print two-electron integrals in standard format. 4 Print two-electron integrals in debug format. 5 Combination of 1 and 3. 6 Combination of 1 and 4. Dump option. 0 No dump. 1 Control words printed (as usual). 2 Additionally, Common/B/ is dumped at the beginning of each integral link. 3 Additionally, the integrals are printed (standard format). L303, L308: Matrices to compute. -1 None. 0 Default (dipole). 1 Dipole. 2 Quadrupole. 3 Octupole. 4 Hexadecapole. 00 Default (same as 20). 10 Do not compute absolute overlaps. 20 Compute absolute overlap over contracted functions. 30 Compute absolute overlap over both contracted and over primitive functions. 000 Default, same as 100. 100 L308
should compute ( 200 L308
should just L320: Whether to sort integrals. 0 Default (No). 1 Yes. 2 No. Algorithm for 1e integrals. 0 Default in 302, same as 1. 1 Prism. 2 Rys. 00 Default in 308, same as 1. 10 Prism. 20 Explicit spdf code. Initialization of force and force constant RWFs. 0 Initialize. 1 Leave alone. Various semi-empirical methods. 100000 Do CNDO/2. 200000 Do INDO/2. 300000 Do ZINDO/1 (NYI). 400000 Do ZINDO/S. 500000 Do MINDO/3 (NYI). 600000 Do MNDO. 700000 Do AM1. 800000 Do PM3. 900000 Do PM3MM. 1000000 Do Harris functional. 1100000 Do Harris functional scaling atomic densities for current charge and multiplicity. 1200000 First-order XC. 1300000 Second-order XC (NYI). 1400000 Regular SCF with separate K, for testing. 1500000 J as usual but NDDO for K. 1600000 Used internally as part of 15. 1700000 DFT-SCTB with tabulated parameters. 1800000 DFT-SCTB with analytic expressions. 1900000 EHT-SC. 2000000 Set 2e terms to zero. 21-38- Prefix reserved for other methods with 2e integrals. 3900000 PM6. 4000000 PMDDG. 41-99- Prefix assumed to be ZDO methods. 100- Prefix assumed to be MM methods. Handling of background charge distribution. 00 Same as 11. 1 Consider external charges. 2 Do not consider external charges. 10 Consider self-consistent solvent charges. 20 Do not consider self-consistent solvent charges. Whether to abort the job if badbas detects an error. 0 Default (yes). 1 No. 2 Yes. Flags for use in Prism and CalDFT throughout the program. -1 Force use of only the OS path for all calculations. Bit flags. 0 If bit 0 is set (use AllowP array) then read in a list of allowed paths. 1 Use expanded matrix logic for PBC exact exchange. 2 Reverse choice of whether to precompute distance matrix during numerical quadrature. 3 Skip consistency checks for XC quadrature. 4 Do not do extra work to use cutoffs better, currently only affects CalDFT. 5 Reverse normal choice of diagonal/canonical sampling in Prism and PrmRaf. The default is diagonal only on vector machines. 6 Trace input and output using Linda/subprocess. 7 Force single matrix code in CPKS. 8 Force all near field in FMM. 9 Turn off dynamic allocation of parallel work in CalDSu, CoulSu, and FMMEnt. 10 Force square loops, currently only in PrismC. 11 Force use of FoFCou, even if not doing FMM. 12 Reverse normal choice of Scat20 vs. replicated Fock matrices. Default is to use replicated matrices only on Fujitsu and NEC. 13 Turn on Schwartz screening in FoFCou. 14 Force separate evaluation of J and K terms. 15 Forbid use of gather/scatter digestion even for small numbers of density matrices. 16 Reserved for more control of scatter/gather. 17 Forbid use of Schwartz screening in FoFCou. 18 Use Euler-2 radial grid instead of Mura grid. 19 Do nuclear contribution in FoFCou even for non-PBC. 20 Do not use special Coulomb algorithm in FoFCou. 21 Forbid use of FoFCou. 22 Turn off use of Sqrt(P) in density-based cutoffs. 23 Use tabulated numerical values for atomic densities instead of Gaussian expansions. 24 Do allocation for parallel 2e integrals but run sequentially. 25 Do allocation for parallel XC but run sequentially. 26 Make all atoms large in XC quadrature. 27 Make all shells large in XC quadrature. 28 Do not symmetry reduce grid points on unique atoms. 29 Turn on use of pre-computed XC weights. 30 Make Linda workers run sequentially. 31 0/1 for post-def/Coulomb atomic densities in XC quad. Options for FMM. RRLLNNTTWW RR: Range (default 2). LL: LMax (default from tolerance). NN: Number of levels (default 8). TT: Tolerance (default 18). WW: IWS (default 2). More bitwise options for FMM. The bits are: 0 Indicates whether FMM can be used by FoFCou. 1 Uncontract all shell pairs. 2 Apply symmetry to derivative distributions (NYI). 3 Do not save as many multipole expansions as possible in memory. 4 Turn on FMM print. 5 Convert to sparse storage under FoFCou for testing. 6 Split primitives for better boxification. 7 Default UseUAB/Use 256. 8 UseUAB, if 128 set. 9 Turn off parallelism in FMM (does not use parallel logic). 10 Set up for parallel FMM but run loops sequentially. 11 Do not default to FMM. 12 Force FMM on. 13 Set by PsmSet to indicate whether the NAtoms test for defaulting FMM was passed. 14 Turn on parallelism in FMM during CPHF. Default is off because one job fails on one machine, which may still be a bug. 15 Force use of old box-box screening. 16 Do not Include 1/R or Erf(R)/R in box-box screening. 17 Force use of non-cubic logic. 18 Turn off box-box screening. 19 Skip FF exchange. 20 Unused. Parameters for FMM box length (MMMMMNNNN): MMMMM Box length when doing Coulomb will be MMMMM/1000 Bohr. The default is 2.5 Bohr. NNNN Box length when doing Exchange will be NNNN/1000 Bohr. The default is 0.75 Bohr. If doing both Coulomb and exchange at the same time, the maximum of the two values is used. Turn off normal evaluation of ECP integrals. 0 Default: if needed, ECP integrals are evaluated in L302. 1 Old routines will be used, so L302 does not do ECP ints. Accuracy in ECP integral evaluation. 0 Default. -1 No Cutoffs. N 10**-N. Use of sparse storage. N<-100 Yes, cutoff 5 x 10 ** (N+100). -3 Yes, intermediate accuracy (5x10**-7). -2 Yes, crude accuracy (5x10**-5). -1 Yes, default accuracy (10**-10). 0 No. N Yes, cutoff 10**(-N). Cutoff for intermediate matrices during sparse operations. 0 100 times smaller than storage cutoff. N 10**(-N). Number of core electrons for Stuttgart/Dresden ECP's. Cholesky control options. Threshold for throwing away eigenvectors of S. 0 Default (10**-6). N 10**-N. Control of orthogonalization and simplification of generalized contraction basis sets. -1 Turn off orthogonalization and simplification. 0 Default (2). 1 Orthogonalize and remove primitives with 0 coefficients (exact transformation). 2 Orthogonalize and remove primitives with 0 or small coefficients. N Orthogonalize and remove primitives with coefficients less than 10**(-N). L302: Sparse semi-empirical Hamiltonian cutoffs. XX F(Mu,Lambda) atom–atom cutoff criterion (angstroms) Mu, Lambda are basis functions on different atoms. (defaults to 15 angstroms). XX00 F(Mu,Nu) atom–atom cutoff criterion (angstroms) Mu, Nu are basis functions on the same atom. (defaults to no F(Mu,Nu) cutoff). Maximum allowed error in S over orthogonalized basis functions. 0 Default (10**-9). N 10**-(N). Debug option to test point charge FMM. 0 No. 1 Yes. 2 Yes, read parameters. Set value for ILSW derivative flag. Only active if IOp(3/39)=0. -2 Set to zero. -1 Set to -1. 0 Leave alone. N set to N. Number of k-points. -1 Just Gamma point. N About N points. -N Old logic for NRecip=N. Override setting of NThInc in lineary dependence cutoff. -1 0. 0 Don't change. N Set to N. Electric-field dependent functions. 0 Default (on if already present in basis read from RWF or checkpoint, otherwise off). 1 No. 2 Yes, with standard values. 3 Yes, with read-in values. SCRF flag. 0 Default (1). 1 Use defaults. 2 Read setting from checkpoint. 3 Read setting from the input stream. 4 Read setting from checkpoint and modify them by reading from the input stream. 5 Read from RWF. 0100 Flag for macro-iterations. 1000 SCI-PCM. 2000 D-PCM. 2100 C-PCM. 2200 IEF-PCM. 2300 IVC-PCM. 4000 Onsager. 30000 Do SMD parametrization of non-electrostatic terms. x00000 Flag for PCM family options: 1 = include cavity-field effects. 2 = setting for accurate DeltaG of salvation. 3 = setting to reproduce G03 behavior. 1000000 Flag to skip PCMInp as L124 already did it or we're doing flavor X of ONIOM-PCM. 2000000 Flag for state-specific perturbation with PCM. 00000000 Default, same as 30000000. 10000000 Do the PCM electrostatic cavity. 20000000 Do the PCM non-electrostatic cavity. 30000000 Do both the PCM electrostatic and non-electrostatic cavities. 40000000 Do neither the PCM electrostatic nor non-electrostatic cavities. IDeriv level flag (for SCRF setup): 0, 1, 2 for none, 1st or 2nd nuclear coordinate derivatives. Solvent type flag (for SCRF setup). Type of exchange and correlation potentials. -58 wB97X-D. -57 wB97X. -56 wB97. -55 M06-2X. -54 M06. -53 M06-L. -52 M06-HF. -51 HSEH1PBE. -50 mPW2PLYP-D (double hybrid). -49 B2PLYP-D (double hybrid). -48 mPW2PLYP (double hybrid). -47 B2PLYP (double hybrid). -46 PAPF-D. -45 PAPF. -44 APF-D. -43 APF. -42 B97-D. -41 LC-wPBE. -40 CAM-B3LYP. -39 OAPF. -38 M052X. -37 M05. -36 HSE1PBE. -35 TPSSh. -34 BMK. -33 X3LYP. -32 t-HCTH hybrid. -31 t-HCTH. -30 OmPW3PBE. -29 OmPW1PBE. -28 OmPW1LYP. -27 OmPW1PW91. -26 PBEH1PBE. -25 HSE2PBE. -24 O3LYP. -23 HCTH407. -22 HCTH147. -21 B97-2. -20 B97-1. -19 HCTH93. -18 B98. -17 B1B95. -16 BA3PBE. -15 BA1PBE. -14 PBE3PBE. -13 PBE1PBE. -12 mPW3PBE. -11 mPW1PBE. -10 mPW1LYP. -9 LG1LYP. -8 B1LYP. -7 mPW91PW91. -6 Becke3 with Perdew 91 correlation. -5 Becke3 using VWN/LYP for correlation. -4 Becke3 with Perdew 86 correlation. -3 Becke "Half and Half" with LYP/VWN correlation. -2 Becke "Half and Half": 0.5 HF + 0.5 LSD. -1 Do only Coulomb part; skip exchange-correlation. 00 Default, same as 100. 01 Vosko-Wilk-Nusair method 5 correlation. 02 Lee-Yang-Parr correlation. 03 Perdew 81 correlation. 04 Perdew 81 + Perdew 86 correlation. 05 VWN 80 (LSD) correlation. 06 VWN 80 (LSD) + Perdew 86 correlation. 07 OS1 correlation. 08 PW91. 09 PBE. 10 VSXC. 11 Bc96. 18 VWN5+P86. 19 LYP+VWN5 for scaling. 20 KCIS correlation. 21 Becke-Roussel correlation (NYI). 22 PKZB correlation. 100 Hartree-Fock exchange. 200 Hartree-Fock-Slater exchange (Alpha = 2/3). 300 X-alpha exchange (alpha= 0.7). 400 Becke 1988 exchange. 500 LG exchange. 600 PW91 exchange. 700 Gill 96 exchange. 800 PW86 exchange. 900 mPW exchange. 1000 PBE exchange. 1100 BA exchange. 1200 VSXC exchange. 1400 B98 (JCP 108,9624(1998) eq.2c ) exchange. 1500 HCTH (JCP 109,6264 (1998) exchange. 1600 B97-1 (CPL 316,160(2000)) exchange. 1700 B97-2 (JCP 115,9233(2001)) exchange. 1800 HCTH147 exchange. 1900 HCTH407 exchange. 2000 OPTX exchange. 2100 OPTX exchange as in O3LYP. 2200 XVa exchange (NYI). 2300 Becke-Roussel '88 exchange. 2400 PKZB exchange. 2500 TPSSX exchange. 2600 HSE03 (JCP 118,8207(2003)) exchange. 2700 PBEHole (JCP 109,3313(1998)) exchange. 2800 Old mPW exchange (local scaling in non-local term). So 100 is Hartree-Fock, 200 is Hartree-Fock-Slater, 205 is Local Spin Density, and 402 is BLYP. 1xxxxxx Do Hirao's long-range correction (JCP 115(2001) 3540). Number of radial and angular points in numerical integration for DFT. 0 Default (-4). 1 SG1 pruned grid. 2 Even sleazier grid than SG1 used for CPHF. 3 Pruned (75,194) which is not good for much. 4 FineGrid. -4 FineGrid unless uncontracting, then 199302. 5 UltraFine. -5 UltraFine unless uncontracting, then 199590. IIIJJJ III radial points, JJJ angular points. -IIIJJJ III radial points, and a spherical product angular grid with JJJ theta points and 2*JJJ phi points. Mixing of HF and DFT. -13 B1B95. -10 O3LYP coefficients. -9 B97-2 coefficients. -8 B97-1 coefficients. -7 HCTH coefficients. -6 B98 coefficients. -5 mPW91PW91 coefficients. -4 Becke3 coefficients: aLSD + (1-a)HF + b(dBx) + VWN + c(LYP-VWN), with a=0.8 b=0.72 c=0.81 Note that Becke actually used Perdew correlation rather than LYP. -3 Becke "Half and Half" 0.5 HF + 0.5 Xc + Corr -2 Coefficients of 0 and 0 (no exchange). -1 Coefficients of 0.0 and 1.0 for DFT and HF, respectively. 0 Default: pure HF, DFT or mixed in accord with IOp(3/76) MMMMMNNNNN Mixture of MMMMM/10000 DFT exchange and NNNNN/10000 HF exchange. Mixing of local and non-local exchange. -1 0 for both. 0 Default (coefficients of 1 and zero or as determined by IOp(42). MMMMMNNNNN MMMMM/10000 non-local plus NNNNN/10000 local. Sign is applied to the local term. For the HSE03 functional, these coefficients scale the short range (MMMMM) and long range (NNNNN) terms. Mixing of local and non-local correlation. -1 0 for both. 0 Default (coefficients of 1 and zero as determined by IOp(42). MMMMMNNNNN MMMMM/10000 non-local plus NNNNN/10000 local. Sign is applied to the local term. In L510, 1 to set up for CAS-MP2 or 2 to do spin-orbit calculation. Range cutoff in Becke weights. 0 Default (SS weights). -1 Use SS weights. -2 Use Becke weights with default cutoff of 30 au. -3 Use Savin weights. -M<-3 Use SS weights with XCal = M/1000. N Use Becke weights with cutoff N Bohr. Range for micro-batching in DFT. Negative to turn off screening of basis functions and grid points. 1000000000 turns of micro-batching logic. Fitting density basis set for Coulomb in DFT. -1 None. 0 Default (-1). N Same numbering of basis sets as for AO basis, including 7=General basis. See comments for IOp(3/5) and IOp(3/6) 28=Generate automatically from AO basis. Equivalent of IOp(3/6) for density basis. For auto-generated basis sets: MN -1 keep all generated functions. Otherwise, an AO shell with angular momentum LAO generates a DBF shell with angular momenta 0 up to LDB, where if LVal is the highest valence (occupied) LAO then if LAO£LVal, LDB=2*LAO, while if LAO>LVal LDB = LAO + Max(LVal,1) + M. If N>0 then LDB is limited to N-1, i.e., all angular momenta of N or higher are discarded. Equivalent of IOp(3/7) for density basis. For auto-generated basis sets: 0 Default (4022). 1 Use all products of AOs. 2 Use only AO primitives squared in fitting basis. 10 Do not split shells. 20 Split F and higher shells away from S=P=D. N00 Use 1.5 + N/4 as the test for similar exponents during auto-generation of fitting sets. 1000 Use old (G03) algorithm. 2000 Use new algorithm. 3000 Use algorithm 3. 4000 New iterative merging of shells, monotonic L. Pure vs. Cartesian functions in density basis. 0 Default (pure for read-in basis). 1 Pure. 2 Cartesian. Discard basis functions based on angular momentum. 0 No. N Discard basis functions with angular momentum ³ N. Discard density basis functions based on angular momentum. 0 No. N Discard density basis functions with angular momentum ³ N. Modification of internally stored density basis. 0 None. 1 Read in general basis data in addition to setting up a standard basis. 10 Massage the data in Common /B/ and Common /Mol/. 100 Add ghost atoms to /B/ so that every shell is on a separate center. This is also done if requested in IOp(3/10). 1000 Split S=P density basis shells into separate S and P shells. 2000 Do not split S=P density shells. 10000 Split S=P=D=... density shells into S=P, D, F, ... 20000 Do not split density S=P=D... shells. Set up for density fitting. 0 Default (102 if a fitting set has been included and pure DFT is being used, 1 otherwise). 1 Do not use density fits. 2 Use fits, forming Z = modified A^-1. 3 Use fits, solving iterative with stored A. 4 Use fits, solving iterative with direct products, with A formed to generate preconditioning. 5 Iterative, no formation of A. 6 Form A' over neutral distributions via multiplies by A. 7 Form A' over neutral distributions via direct products. 1xx Form inverse matrix once. 2xx Solve iteratively with no preconditioning. 3xx Solve iteratively with diagonal preconditioning. 4xx Solve iteratively with symmetric block-diagonal preconditioning. 5xx Solve iteratively with non-symmetric block-diagonal preconditioning. 6xx Solve non-iterative using precomputed A'^-1. 1xxxx Put all functions into a single block in forming the preconditioning matrix. 1xxxxx Form the full preconditioning matrix (not block-diagonal). 0xxxxxx Default, same as 1xxxxxx. 1xxxxxx Don't set up fitting if exact exchange is in use. 2xxxxxx Set up fitting regardless and do one fit with the converged SCF density. 3xxxxxx Set up fitting regardless and use for Coulomb during iterations even if exact exchange is used (NYI). 10000000 Fit using Coulomb operator (default). 20000000 Fit using overlaps. Thresholds for density fitting. MMNN 10**(-MM) on iterative solution, default MM=09. 10**(-NN) on generalized inverse, default NN=06. Scalar relativistic core Hamiltonian. 0 Default (1). 1 Non-relativistic. 2 RESC. 3 Douglass-Kroll-Hess 0th order. 4 Douglass-Kroll-Hess 2nd order. 5 DKH 4th order, including SO terms. 00 Default (10). 10 Do Boettinger scaling of 1e SO to approximate effect of 2e terms. 20 Do not rescale SO terms. 100 Multiply SO terms by 100 for debugging. N00 Multiply SO terms by 100 * 10^(N-1) for debugging. Whether read-in basis sets are in terms of normalized primitives. 0 Default (3232). 1 AO coefficients are for raw primitives. 2 AOs have overlap normalization. 3 AOs have Coulomb normalization. 10 DBF coefficients are for raw primitives. 20 DBFs have overlap normalization. 30 DBFs have Coulomb normalization. 100 Do not normalize AOs contraction coefficients. 200 Use overlap normalization for AOs contraction coefficients. 300 Use Coulomb normalization for AOs contraction coefficients. 1000 Do not normalize DBFs contraction coefficients. 2000 Use overlap normalization for DBFs contraction coefficients. 3000 Use Coulomb normalization for DBFs contraction coefficients. Nuclear charge distribution. 0 Default (1, unless scalar relativistic). 1 Point nuclei. 2 Single s-Gaussians using formula of Quiney et. al. 3 Very tight single s-Gaussians, for debugging. 4 Same as 2 but exponents are 100x smaller, for debugging. 10x Include nuclear charge distributions in DBF set. Mxxx Use method M to handle nuclear charges during density fitting. 0 Default (100). N N Bohr. -M Multiply usual range by M. Minimum number of PBC cells. -N At least N cells in each direction. 0 Based on range estimate (IOp(3/94)). N At least N cells total. Number of PBC cells for DFT. 0 As many as look significant. N At least N. Number of PBC cells for exact exchange. 0 As many as look significant. N At least N. Maximum number of density matrices in PBC. 0 Default, based on number of cells having overlap with cell 0. N No more than N matrices. L302: Whether to set up precomputed quadrature grid. 0 Default (2 if doing DFT, -1 otherwise). -1 No. 1 Yes, storing only grid parameter. 2 Yes, storing grid parameters and weights. 3 Yes, storing grid parameters, weights, and point coordinates. Minimum number of PBC cells for PBC-MP2. 0 Same as for HF exchange. N N. Maximum range of cells. -N No more than N in each direction. 0 No limit. N No more than N total. Number of density fittings solutions to save from previous SCF iterations. Default is 6 (using 5 previous solutions plus the current right-hand side to generate the initial guess). Negative to use projected equations rather than least-squares. Maximum number of vectors allowed in expansion space during iterative density fitting. Default is Max(NDBF/2,1000), where NDBF = # density basis functions. Maximum number of iterations during iterative density fitting. Default is Max (1000,NDBF+100). Re-use of PBC cell data. 0 Default (re-use if present). 1 Reuse. 2 Do not reuse. 3 Read from checkpoint file. Override default number of atoms threshold for turning on FMM (for debugging). This number is scaled up appropriately if symmetry is in use, to compensate for the loss of some symmetry with FMM. 0 Default (80) N N atoms for the C1 case. Omega for short/long range Hartree-Fock exchange. 0 Standard HF exchange MMMMMNNNNN Short range HF exchange with MMMMM/10000 and long range exchange with NNNNN/10000. Omega for short/long range DFT exchange. 0 Standard DFT exchange or default from functional. MMMMMNNNNN Short range DFT exchange with MMMMM/10000 and long range DFT exchange with NNNNN/10000. Omega for short/long range DFT correlation 0 Standard DFT correlation or default from functional. MMMMMNNNNN Short range DFT correlation with MMMMM/10000 and long range DFT correlation with NNNNN/10000. Threshold in precomputed XC quadrature grid. 0 Default (N=10). N 10^-N. Extra PBC printing. Default is no print. 1 Print table of cells. Huckel parameters. 0 Default (13). 3 Hoffman parameters. 4 Pykko parameters. 5 Huckel initial guess parameters. 00 Default (10 for Huckel, 20 for DFTB). 10 Use standard parameters. 20 Read parameters to override the standard ones. 30 Read parameters from RWF file 738. 40 Read parameters from checkpoint file 738. Generate SABF data. 00 Default (12). 1 Generate AO basis function SABF data if symmetry is on. 2 Make AO SABF data C1 regardless. 10 Generate density basis function SABF data if symmetry is on. 20 Make density basis SABF data C1 regardless. Factor for number of significant basis functions allocation in XC quadrature allocation. 0 Default: use amount computed by LdMGrd. N Scale values by N/10. Factor for number of significant atoms allocation in XC quadrature allocation. 0 Default: use amount computed by LdMGrd. N Scale values by N/10. Type of SCF. -2 Take from the checkpoint file. -1 Ignore ILSW and determine on the fly. 0 Take from ILSW. 1 Real RHF. 2 Real UHF. 3 Complex RHF. 4 Complex UHF. 5 Complex, but use ILSW to decide whether RHF/UHF. 7 GHF using real basis functions. 11 Complex RHF, complex spherical harmonic basis. 12 Complex UHF, complex spherical harmonic basis. 15 GHF, complex spin-orbital basis (NYI). 19 GHF, spinor basis (NYI). 23 DF, spinor basis (NYI). 101 Real ROHF. 201 Unrestricted if derivatives are being done but RO single points; used for RO-compound methods. Handling spin-orbit ECPs. 0 Default; include them if present and doing GHF. 1 Always compute SO terms. 2 Never compute SO terms. Extra memory for integral evaluation. 0 None. N Add N words to the estimated memory requirements for direct integral evaluation, in all links. Coefficients of short/long range Hartree-Fock exchange. 0 Standard HF exchange. MMMMMNNNNN MMMMM/10000 short range and NNNNN/10000 long range exchange. The signs can be changed by IOp(3/130) (see below). Coefficients of short/long range DFT exchange. 0 Standard DFT exchange or default from functional. MMMMMNNNNN MMMMM/10000 short range and NNNNN/10000 long range. The signs can be changed by IOp(3/131) (see below). Coefficients of short/long range DFT correlation. 0 Standard DFT correlation or default from functional. MMMMMNNNNN MMMMM/10000 short range and NNNNN/10000 long range. The signs can be changed by IOp(3/132) (see below). Phase convention for complex orbitals. 0 1 Largest coefficient set to i in each orbital. 2 Largest coefficient set to i in first orbital, i^2 in second, etc. 3 Largest coefficient set to phase 60 degrees. 4 Largest coefficient set to phase 60 degrees, then 120, etc. Empirical dispersion term. 0 Default (same as 2). 1 Add it regardless. 2 Add it for the DFT functionals for which it has been defined and parameterized and for which a specific name has been defined in Link1. 3 Add it for the DFT functionals for which it has been defined and parameterized. 4 Do not add it regardless. Scaling of AA/BB and AB components of E(2). -3 0 for AB. -2 0 for AA/BB. -1 0 for both. 0 Default (1 for both). MMMMMNNNNN MMMMM/10000 for AA/BB, NNNNN/10000 for AB. Omega for short/long range 1/r operator in E(2,AA) and E(2,BB) evaluation. 0 Standard 1/r operator. N Short range 1/r operator with N/10000. MMMMMNNNNN Short range 1/r operator with MMMMM/10000 and long range 1/r operator with NNNNN/10000. Omega for short/long range 1/r operator in E(2,AB) evaluation. 0 Standard 1/r operator. MMMMMNNNNN Short range 1/r operator with MMMMM/10000 and long range 1/r operator with NNNNN/10000. Coefficients of short/long range combination of 1/r operator in E(2,AA) and E(2,BB) evaluation. 0 Standard 1/r operator. MMMMMNNNNN MMMMM/10000 short range and NNNNN/10000 long range. The signs can be changed by IOp(3/133) (see below). Coefficients of short/long range combination of 1/r operator in E(2,AB) evaluation. 0 Standard 1/r operator. MMMMMNNNNN MMMMM/10000 short range and NNNNN/10000 long range. The signs can be changed by IOp(3/134) (see below). Coefficient of full range of HF exchange. 0 Standard full range HF exchange. NNNNN NNNNN/10000 full range coefficient. 100000 Use the negative of the short range coeff as set by IOp(3/119). 1000000 Use the negative of the long range coeff as set by IOp(3/119). Coefficient of full range of DFT exchange. 0 Standard full range DFT exchange. NNNNN NNNNN/10000 full range coefficient. 100000 Use the negative of the short range coeff as set by IOp(3/120). 1000000 Use the negative of the long range coeff as set by IOp(3/120). Coefficient of full range of DFT correlation. 0 Standard full range DFT correlation. NNNNN NNNNN/10000 full range coefficient. 100000 Use the negative of the short range coeff as set by IOp(3/121). 1000000 Use the negative of the long range coeff as set by IOp(3/121). Coefficient of full range of 1/r operator in E(2,AA) and E(2,BB) evaluation. 0 Standard full range 1/r operator. NNNNN NNNNN/10000 full range coefficient. 100000 Use the negative of the short range coeff as set by IOp(3/128). 1000000 Use the negative of the long range coeff as set by IOp(3/128). Coefficient of full range of 1/r operator in E(2,AB) evaluation. 0 Standard full range 1/r operator. NNNNN NNNNN/10000 full range coefficient. 100000 Use the negative of the short range coeff as set by IOp(3/129). 1000000 Use the negative of the long range coeff as set by IOp(3/129). Setup for semi-empirical. 0 Default (1 for AM1/PMn full-matrix, 2 for sparse and other methods). 1 New code. 2 Old code. Nx Flags for AM1Par (default 2020). 10 Generate standard parameters. 20 Read parameters from RWF. 30 Read parameters from checkpoint. 40 Read parameters from checkpoint if present; otherwise generate. 50 Do not produce any standard parameters. 100 Read additional parameters from the input stream. 200 Read additional parameters from the input stream using MOPAC format and units. 300 Read additional parameters in both formats, Gaussian internal format first. 1000 Save parameters on RWF. 2000 Do not save parameters on RWF. Printing of semi-empirical parameters. 0 Default (2 unless IPrint³2 or parameters read in). 1 Print parameters for elements used in this calculation. 2 Do not print parameters. 3 Print parameters for all elements. 00 Default (10). 10 Print parameters in human-readable form. 20 Print parameters in input format. 30 Print parameters in both formats. 000 Default (100). 100 Print only non-zero parameters. 200 Print all parameters including zero parameters. Last update: 12 May 2010 |
