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49 50 51 52 53
54 55 56 57
58 60 61 62
64 65 72 73
74 75 76 77
78 79 80 81
82 83 84 85
86 87 88 89
90 92 93 94
IOp(6/7)
Printing of MOs.
0 Default: 1 for molecules, 2 for PBC.
1 Print the occupied and first 5 virtual MOs.
2 Do not print any MOs.
3 Print all MOs.
10 Biorthogonalize unrestricted MOs.
100 Save biorthogonalized MOs over canonical ones.
IOp(6/8)
Density matrix. Default: No-print. See below for values.
IOp(6/9)
Full population analysis. Default: Print. See below for values.
IOp(6/10)
Gross orbital charges. Default: Print. See below for values.
IOp(6/11)
Gross orbital type charges. Default: No-print. See below for values.
IOp(6/12)
Condensed to atoms. Default: Print. See below for values.
IOp(6/8-12)
These options are print/no-print options. The possible values are:
0 Default.
1 Print the normal amount.
2 Do not print.
3 Print verbosely.
IOp(6/13)
Whether to save computed electric field on disk for use in Tomasi RF calculations.
0 Default (No).
1 Yes.
2 No.
IOp(6/14)
L602: Specification of other properties to be calculated.
0 Default (1).
1 Evaluate the electric potential, the electric field, and the electric field gradient at each center.
2 Evaluate the potential and the electric field at each center.
3 Evaluate only the potential at each center.
4 Evaluate none.
IOp(6/15)
Specification of additional centers. If more than one of these is requested, the lists are in separate input sections in the order listed below.
0 No additional centers. Evaluate the properties only at each atomic center.
1 Read additional centers. One card per center with the X, Y and Z coordinates in Angstroms (free format).
2 Read in coordinates as for 1. Starting at each point, located the nearest stationary point in the electric potential.
4 Read in a set of cards specifying a grid of points at which the electric potential will be computed. Two forms of specifications are allowed:
A. Evenly spaced rectangular grid. Three cards are required:
KTape,XO,YO,ZO --- output unit and coordinates of one corner of grid. If KTape is 0, it defaults to 51.
N1,X1,Y1,Z1 --- number of increments and vector.
N2,X2,Y2,Z2 --- number of increments and vector.
N1 records will be written to unit KTape, with N2 values in each record.
B. An arbitrary list of points. Only one card is needed: N,NEFG,LTape,KTape
The coordinates of N points in Angstroms will be read unit LTape in format (3F20.12). The potential (NEFG=3), potential and field (NEFG=2), or potential, field, and field gradient (NEFG=1) will be computed and written along with the coordinates to unit KTape in format (4F20.12). Thus if NEFG=3 for each point there will be 4 cards written per point, containing:
X-coord,Y-coord,Z-coord,Potential
X-field,Y-field,Z-field,XX-EFG
YY-EFG,ZZ-EFG,XY-EFG,XZ-EFG
YZ-EFG
Note that either form of grid should be specified with respect to the standard orientation of the molecule.
8 Do potential-derived charges.
16 Constrain the dipole in fitting charges.
32 Read in centers at which to evaluate the potential from the RWF.
128 Read grid; do not default cube.
IOp(6/16)
L602: Cutoffs.
0 Use full accuracy in calculations at specific points, but use sleazy cutoffs in mapping a grid of points.
1 Do all points to full accuracy.
IOp(6/17)
L602: Debugging control.
0 Compute all contributions to selected properties.
1 Compute only the nuclear contribution.
2 Compute only the electronic contribution.
-N Compute only the contribution of shell N.
IOp(6/18)
Whether to update dipole RWF.
0 yes.
1 no.
IOp(6/19)
Whether to rotate exact polarizability before comparing with approximate (which will be calculated in the standard orientation). This is like IOp(6/9) in L9999.
0 Default, same as 1.
1 Exact is still in standard orientation; use as-is.
2 Exact is already in z-matrix orientation, so rotate.
IOp(6/20)
How to do electrostatic-potential derived charges.
0 Default (1).
-1 Read a list of points at which to fit, one per line.
1 Merz-Kollman point selection.
2 CHELP point selection.
3 CHELPG point selection.
00 Default radii are those defined with the selected method.
10 Force Merz-Kollman radii.
20 Force CHELP (Francl) recommended radii.
30 Force CHELPG (Breneman) recommended radii.
40 Force 2xUFF Radii.
100 Read in replacement radii for selected atom types as pairs (IAn,Rad) or (Symbol,Rad), terminated by a blank line.
200 Read in replacement radii for selected atoms as pairs (I,Rad), terminated by a blank line.
1000 Fit united atoms (heavy atoms only) rather than all atoms.
10000 Use only active atoms in the fit.
IOp(6/22)
Selection of density matrix (currently only in L601, L602, L604).
-1x Read density matrices from .checkpoint file.
+1x Read density matrices from .checkpoint file.
-5 All available transition densities.
-4 Transition density between the states given by IOp(6/29) and IOp(6/30).
-3 Density for the excited state given by IOp(6/29).
-2 Use all available density matrices.
-1 Use the density matrix for the current method, or the HF density if the one for the current method is not available.
N≥0 Use the density matrix for method N (see Link 1 for the numbering scheme).
IOp(6/23)
L604: Density values to evaluate over grid.
0 Default (same as 3).
1 Density values.
2 Density values and gradients.
3 Density values, gradients and divergence.
IOp(6/24)
Frozen core.
-N Freeze N orbitals.
0 Default (Yes).
1 Yes.
2 No.
IOp(6/25)
L601: Whether to compute Coulomb self-energy.
0 No.
1 Yes, classically (including self terms – requires 2e integrals, O(N4)).
2 Yes, quantum mechanically (no self terms – requires 2e integrals, and only available for HF. O(N5)).
IOp(6/26)
L602, L604: Which density to use.
0 Default (same as 1).
1 Total.
2 Alpha.
3 Beta.
4 Spin.
IOp(6/27)
Choice of population analysis.
0 Default (12).
1 Don't do Mulliken populations.
2 Do Mulliken populations.
10 Don't do bonding Mulliken populations.
20 Do bonding Mulliken populations.
100 Do minimal population analysis.
1000 Read in weightings for atoms pairs for unequally split Mulliken.
IOp(6/28)
Mark SCF density as current density.
0 No: save SCF density, but do not mark.
1 Yes: mark as well.
IOp(6/29)
Excited state to use if requested by IOp(6/22).
IOp(6/30)
2nd excited state for transition density.
0 Transition density between state IOp(6/29) and g.s.
N Transition density between state IOp(6/29) and state N.
IOp(6/31)
Whether to determine natural orbitals from densities.
0 No.
1 Yes, using total density.
2 Yes, using alpha and beta separately for UHF.
3 Store only alpha NOs.
4 Store only beta NOs.
5 Use spin density.
IOp(6/32)
L609: Control parameters for COVBON (not to be changed under most circumstances).
10000*MItLoc+1000*ITlLoc+100*IDcInt+IPrLoc, where
MItLoc MItLoc*NOrb*(NOrb-1)/2 is the maximum number of iterations in localization of (spin) orbitals (1...9, default 6),
ITlLoc 10.(-ITlLoc) is the convergence criterion for (spin)orbital localization (1...9, default 9),
IDcInt Localized (spin)orbitals with atomic occupancies less than 0.01*IDcInt are interpreted as lone pair MOs rather than bond MOs (1...99, default 10),
IPrLoc 0: Print the atomic occupancies of localized (spin)orbitals (default),
1: Do not print the atomic occupancies.
L605, L606: naming of RPAC interface file.
0 Make this a scratch file.
1 Name this file 'rpac.11'
IOp(6/35)
L609: What to do:
0 Determine attractors, attractor interaction lines, ring points, and cage points.
1 Determine zero-flux surfaces (IDoZrF).
2 Compute charges of AIMs (IDoAtC).
4 Compute kinetic energies and multipole moments of AIMs (IDoPrp).
10 Compute energies of electrostatic interactions between AIMs (IDoPot). This precludes calculations of atomic property derivatives with respect to nuclear displacements.
100 Compute atomic overlap matrices (IDoAOM).
200 Compute other atomic matrix elements (IDoAMa).
400 Include zero-flux surface relaxation terms in all atomic matrix elements (IDoSRe).
1000 Compute derivatives of atomic properties with respect to electric field (IDoSeP). Note that IDoSRe should be set to 1 in order to obtain correct results! Also note that analytical polarizabilities have to be available but force constants have to be absent!
2000 Compute derivatives of atomic properties with respect to nuclear displacements as well (IDoNuD). Note that analytical force constants have to be available!
10000 Compute localized orbitals and bond orders (IDoLoc).
20000 Compute atomic orbitals in molecule (IDoAOs).
100000 If necessary, augment valence electron densities with relativistic core contributions, which is a default anyway (IHwAug=0).
200000 If necessary, augment valence electron densities with non-relativistic core contributions (IHwAug=1).
400000 Abort if pseudo-potentials have been used (IHwAug=3).
1000000 Reduce accuracy so atomic charges can be computed more rapidly (IQuick). No other properties can be calculated. This option sets IPrNDe=5, IPrNAt=5, and IEpsIn=100.
2000000 Use numerical instead of analytic integration.
3000000 Use numerical instead of analytic integration and use reduced cutoffs.
IOp(6/36)
L609: Control parameters for neglect of orbitals and primitives.
10000*INoZer+100*IPrNDe+IPrNAt, where
INoZer 0: Ignore (spin)orbitals with zero occupancies (default),
1: Do not ignore (spin)orbitals with zero occupancies,
IPrNDe Neglect primitive contributions below 10.(-IPrNDe) in evaluations of electron density and its derivatives (0...99, default 7),
IPrNAt Neglect primitive contributions below 10.(-IPrNAt) in integrations over atomic basins (0...99, default 7).
IOp(6/37)
L609: Control parameters for ATINLI, RNGPNT, and CAGPNT (not to be changed under most circumstances).
1000000*MxBpIt+100000*SBpMax+1000*NGrd+LookUp, where
MxBpIt Maximum number of iterations in trial path determination (1...99, default 10),
SBpMax Maximum value of the control sum (1...9, default 2),
NGrd Length of Fourier expansion for the trial path (1...99, default 20),
LookUp Number of grid points in critical point search (1...999, default 100).
IOp(6/38)
L609: Control parameters for ZRFLUX and OIGAPI (not to be changed under most circumstances):
100000*INStRK+10000*IHowFa+1000*IGueDi+100*IPraIn+10*IRScal+IRtFSe
INStRK 10*INStRK is the number of steps in the Runge-Kutta integrations along gradient paths (1...9, default 2),
IHowFa IHowFa is the maximum distance in the Runge-Kutta integrations along gradient paths (1...9, default 5),
IGueDi 10.(-IGueDi) is the initial displacement from the critical point in the Runge-Kutta integrations (1...9, default 6),
IPraIn 10.*IPraIn is the cut-off for zero-flux surfaces (1...9, default 2),
IRScal IRScal is the scaling factor in the nonlinear transformation used in the intersection search (1...9, default 2),
IRtFSe 10.*IRtFSe is the safety factor used in the intersection search (1...9, default 2).
IOp(6/39)
L609: More control parameters for ZRFLUX and OIGAPI (not to be changed under most circumstances):
1000000*IToler+100000*INInGr+10000*INInCh+1000*IEpsSf+10*IEpsIn+INTrig
IToler 10.(-5-IToler) is the tolerance for the intersection search (1...9, default 5),
INInGr 10*INInGr is the initial number of grid points in theta and phi in the adaptive integration subroutine (1...9, default 2),
INInCh 5+INInCh is the initial number of sampling points in the intersection search (1...9, default 2),
IEpsSf IEpsSf is the safety factor used for patches with surface faults in the adaptive integration subroutine (1...9, default 6),
IEpsIn 0.0001*IEpsIn is the target for integration error (1...99, default 2),
INTrig 10*INTrig is the number of sine and cosine functions in the trial function for surface sheets (1...9, default 2).
IOp(6/40)
L607: Control.
0 Default NBO analysis -- don't read input.
1 Read input data to control NBO analysis.
2 Delete selected elements of NBO Fock matrix and form a new density, whose energy can then be computed by one of the SCF links. This link must have been invoked with IOp(6/40) = 0 or 1 prior to invoking it with IOp(6/40)=2.
3 Read the deletion energy produced by a previous run with IOp(6/40)=2 and print it.
IOp(6/41)
Number of layers in esp charge fit.
0 Default (4).
N N layers, must be ≥4.
IOp(6/42)
Density of points per unit area in esp fit.
0 Default (1).
N Points per unit area.
IOp(6/43)
Increment between layers in MK charge fit.
0 Default (0.4/Sqrt(#layers)), where # layers = IOP (6/41)
N 0.01*N.
IOp(6/44)
L604: Type of calculation.
0 Default, same as 2.
1 Compute the molar volume.
2 Evaluate the density over a cube of points.
3 Evaluate MO's over a cube of points.
10 Skip header information in cube file.
IOp(6/45)
Number of points per Bohr3 for Monte-Carlo calculation of molar volume.
-1 Read from input.
0 Default (20).
N N points -- for tight accuracy, 50 is recommended.
IOp(6/46)
Threshold for molecular volume integration.
0 Default -- 10-3.
-1 Read from input.
N N*10-4.
IOp(6/47)
Scale factor to apply to van der Waals radii for the box size during volume integration.
0 Default.
N N*0.01 -- for debugging.
IOp(6/48)
Use of cutoffs.
0 Default (10-6 accuracy for cubes, 1 digit better than desired accuracy for volumes).
N 10-N.
IOp(6/49)
L602, L604: Approximate number of points per side in cube.
0 Default (80).
N N points.
-1 Read from cards.
-2 Coarse grid, 3 points/Bohr.
-3 Medium grid, 6 points/Bohr.
-4 Fine grid, 12 points/Bohr.
-N>4 Grid using 1000 / N points/Bohr.
IOp(6/50)
Whether to write Antechamber file during ESP charge fitting.
0 Default (No).
1 Yes.
IOp(6/51)
Whether to apply Extended Koopman's Theorem (EKT).
0 Default (No).
N Yes, on non-SCF densities, up to N IPs and EAs.
-1 Yes, on non-SCF densities, all possible IPs and EAs.
-2 No.
IOp(6/52)
L609: Number of radial integration points.
0 Default (100).
N N.
IOp(6/53)
L609: Distribution of radial points.
0 Default (cubic).
N Polynomial of order N.
IOp(6/54)
Maximum number of domains.
0 Default (100000).
N N.
IOp(6/55)
L609: Number of inner angular points in numerical integration.
-1 0 (no inner sphere).
0 302.
N N point Lebedev grid (see AngQad).
IOp(6/56)
L608: Whether to read in density matrix from input stream.
0 No.
1 Yes.
IOp(6/57)
Whether to generate data over a grid using the total SCF density.
0 No.
1 Yes, read in name for output file.
2 Yes, also read in name for input file with a different grid and compare.
3 Output in the form of data statements.
4 Fit atomic density to Gaussians.
5 Fit atomic density to Gaussians, forcing positive definiteness.
IOp(6/58)
Grid to use in generating tables of density and potential. Must be an unpruned grid.
0 Default (99001).
IOp(6/60)
Override standard values of IRadAn.
IOp(6/61)
Override standard values of IRanWt.
IOp(6/62)
Override standard values of IRanGd.
IOp(6/64)
Natural Chemical Shielding Analysis.
0 No.
1 Yes, of isotropic value.
2 Yes, of diagonal tensor elements and isotropic value.
3 Yes, of all tensor components.
IOp(6/65)
Threshold for printing of NCS contributions.
-1 Zero.
0 Default (1 pmm).
N N/1000 ppm.
IOp(6/72)
L602: Whether to read isotopes for hyperfine interactions and do hyperfine terms.
0 Default (1).
1 Yes, if open-shell, NMR data is available, and other terms are being computed.
2 No.
3 Yes, regardless of other terms.
4 Yes, reading isotopes.
IOp(6/73)
Whether to save orbitals from NBO.
0 Default (No).
1 Save NBOs in place of regular MOs.
2 Save NLMOs in place of regular MOs.
3 Save NLMO occupieds and NBO virtuals.
10 Suppress re-orthogonalization.
IOp(6/74)
Whether to use Gaussian connectivity in choosing Lewis structure for NBO.
0 Default (use if present and choose is selected in NBO input).
1 Use.
2 Don't use.
IOp(6/75)
L602: Model for CM2 charges.
IOp(6/76)
L607: Threshold for linear dependence.
0 Default (1.D-6).
N 10(-N).
IOp(6/77)
L602: Restraint in charge fitting.
0 None.
-1 2.d-4.
N N * 10-5.
IOp(6/78)
Use MOs instead of density in AtmTab.
0 Default (2).
1 Use density.
2 Use MOs.
IOp(6/79)
Whether to calculate Hirshfeld charges.
0 Default (No).
1 Yes.
2 No.
3 Yes, do atom-atom electrostatic interactions as well.
IOp(6/80)
Whether to calculate Lowdin charges and Mayer bond orders.
0 Default (No).
1 Yes.
2 No.
IOp(6/81)
Print kinetic energy of orbitals?
0 Default (yes, if doing other orbital results).
1 Yes, for the top 5 occupieds and lowest 5 virtuals.
2 No.
3 Yes, for all orbitals.
IOp(6/82)
Tensors for hyperfine spectra.
0 Default, compute if there are 100 or fewer atoms.
1 Compute QEq tensors and for open-shell systems compute isotropic and anisotropic splitting tensors.
2 Do not compute tensors.
IOp(6/83)
Orbital angular momentum analysis.
0 Default (No).
1 Yes, do total angular momentum contribution to each MO.
10 Report the largest atomic d and f contributions to orbitals specified by IOp(6/84).
20 Report the largest transition metal atomic d and f contribs. to orbitals specified by IOp(6/84).
30 Read a list of atoms whose d and f contributions will be analyzed.
90 Do not do atomic d and f contributions.
100 Report the population of each angular momentum on each atom.
IOp(6/84)
Orbitals to analyze for d and f contributions.
-1 All orbitals.
0 Just occupied orbitals.
N Occupieds plus lowest N virtuals.
IOp(6/85)
Whether to do non-equilibrium state-specific perturbation of PCM excited states (in L914, this should match IOp(6/73)).
0 Default (Yes, if the PCM SS perturbation flag is set).
1 Yes.
2 No, use equilibrium.
IOp(6/86)
Computation of multipole moments.
0 Default (1, except for PBC and old semi-empirical).
1 Calculate with DipInt.
2 Use stored moment operators.
IOp(6/87)
Analyze all orbitals by atom and angular momentum contribution.
0 Default (No).
-2 Highest 10 occupieds and lowest 10 virtuals.
-1 Yes, for all orbitals.
N For highest N occupieds and lowest N virtuals.
IOp(6/88)
Thresholds for orbital atomic angular momentum printing.
0 Default (10%).
NN At least NN % to print contribution from L on a particular atom.
IOp(6/89)
Do Natural Transition Orbital Analysis.
0 No.
1 Yes, if ground to excited transition density requested.
10 Save over canonical MOs.
IOp(6/90)
Whether to include p's as valence for transition metals and actinides during NBO analysis.
0 Default (Yes).
1 Yes.
2 No.
IOp(6/92)
Thresholds for HLY charge fitting.
0 Default (Tiny=1.d-8, ThrGrd=1.D-8)
MMNN Tiny=10(-MM), ThrGrd=10(-NN).
IOp(6/93)
Reference density for HLY charge fitting.
-1 Zero.
0 e(-9)
N N/100.
IOp(6/94)
Sigma parameter for HLY charge fitting.
0 0.8.
N N/1000.
Last update: 4 November 2011
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