Appendix A. Keyword Reference
	Part III. AMPAC™ 10 User Reference

Keyword Reference

Abstract

This reference describes every keyword available for use in AMPAC™. See Chapter 6, Keywords for links to the keyword pages that are grouped according to category.

Table of Contents

0SCF — Read in data, then stop.
1ELECTRON — Final one-electron matrix will be printed.
1SCF — Do 1 SCF calculation and then stop.
ALLOWATOMS — Set maximum number of atoms allowed in calculation.
ALLVEC — All atomic orbital contributions to the MOs will be printed.
ALPHA — Specify alpha of the desired solvent.
AM1 — The AM1 Hamiltonian will be used.
AM1-D3H4 — Use AM1 Hamiltonian plus D3H4 dispersion and hydorgen-bond corrections.
AM1-FS2 — Use AM1 Hamiltonian plus AM1-FS2 dispersion and hydorgen-bond corrections.
AMSPRNT — Set level of AMSOL printout.
ANNEAL — Simulated annealing search for geometric minima
APOLAR — Compute nonlinear optical properties using analytic gradient.
AUTOLIMIT — Define default preliminary periodic boundaries.
AVEPMO — Averaged density matrix in MO basis for the first n eigenstates.
BETA — Specify beta of the desired solvent.
BFGS — Use BFGS method in geometry optimization.
BIRADICAL — System has two unpaired electrons.
BONDS — Print only non-zero elements of final two-center bond order matrix.
BPFREF — Define central value of the band-pass filter.
BPFSIG — Define half-width of the band-pass filter.
BRUTEKPOLAR — Use Kurtz’s method for computing nonlinear optical properties in the genuine Cartesian frame.
CATCHTS — Define the neglect threshold for low-energy extrema during FULLCHN jobs.
CGDIIS — Use DIIS during conjugate-gradient steps.
CHAIN — Find transition state using CHAIN method.
CHARGE — Define the charge on the system (e.g. NH₄⁺, CHARGE=1).
CHN — Locate limitant transition state along CHN path.
CHECKCHN — Build trial path for CHN only.
C.I. — configuration interaction
CIDIP — Calculate charges and dipole moments for CI eigenstates.
CIGAP — Specify energy gap used to determine microstate degeneracy.
CIMAX — Specify the maximum number of microstates.
CI-OK — Override degeneracy check.
CIOUT — Write details about the CI eigenstates to file.
CISTATE — Specify the number of final CI eigenstates to be calculated and printed.
CITRANS — Calculate and write transition dipole data between all calculated CI eigenstates instead of just between the primary CI eigenstate and the others.
CODESSA — Generate output options for CODESSA™
CONNOLLY — Enable use of the Connolly surface for the ESP calculation.
CONTRIB — Print list of external contributors.
COSMO — Invoke the COSMO solvation model.
COSMOWRT — Write out data for further COSMO processing.
CRUDE — Use crude rejection scheme.
CU-OLDSAM1 — Use old parameters for element Cu with SAM1.
DAVDBG — Write details about the CI matrix diagonalization to file.
DDMAX — Define the maximum size of the trust radius.
DDMIN — Define the minimum size of the trust radius.
DECET — RHF decet state required.
DELSC — Specify the effective molecular radius of the desired solvent.
DEGEN — Print warnings if degenerices in HOMO.
DEN — Specify a different point density for the Connolly surface.
DENSITY — Final density matrix will be printed.
DENMAT — Density matrix will be written to disk in ASCII format.
DENOUT — Density matrix will be written to disk in binary format.
DERINU — Derivatives will be computed numerically.
DFP — Use Davidon-Fletcher-Powell in geometry optimization.
DIELECSpecify the dielectric constant for desired solvent. (Equivalent to EPS)
DIPOLE — Constrain the ESP dipole moment as predicted by AMPAC’s Coulson analysis.
DIPX — Specify the x- component of the dipole moment.
DIPY — Specify the y- component of the dipole moment.
DIPZ — Specify the z- component of the dipole moment.
DIRECTSCF — Don’t store two electron integrals.
DISEX — Distance threshold for using two-point interaction approximation.
DISSOC — Define the dissociation threshold for CHN methods.
DMAX — Define the initial trust radius.
DOUBLET — RHF doublet state required.
DYNPOL — Dynamic Polarizability
EF — Use the eigenvector following method to locate a minimum.
EIGS — Print out HF eigenvalues at every step of the SCF procedure.
ENHANCE — Increase the matrix form used in sparse PSOLVE.
ENPART — Energy will be partitioned into components.
EPSSpecify the dielectric constant for desired solvent. (Equivalent to DIELEC)
ESP — Invokes the electrostatic potential method for charge calculation.
ESR — Unpaired spin density on atoms will be calculated.
EXCITED — First excited singlet state will be optimized.
FACARB — Specify the fraction of non-hydrogenic solvent atoms that are carbon atoms contained in an aromatic ring.
FCTOR3Determine balance between energy and gnorm ( MANNEAL only)
FEHALO — Specify the fraction of non-hydrogenic solvent atoms that are electronegative halogen atoms.
FILL — Require use of defined set of prototype MOs.
FILTER — Determine equivalency of configurations during the clustering sort.
FLETCHER — Use Fletcher-Reeves version of conjugate gradient.
FOCK — Final Fock matrix will be printed.
FORCE — Force calculation for a Cartesian frequency analysis requested.
FREF — Define central value of the energy range.
FULLCHN — Locate transition state(s) and intermediate point(s) along CHN path.
FULLCNV — Fully converge conjugate gradient at each SCF cycle.
GAMMA — Specify the macroscopic surface tension of the desired solvent.
GANNEAL — Simulated annealing search for extrema within an energy range.
GAUSSIAN — Use a Gaussian, rather than uniform, random number generator for geometry displacement.
GEO-OK — Override interatomic distance check.
GERSH — Use Gershgorin method to compute bounds on the Fock matrix eigenvalues.
GNMIN — Activate gradient test for accepting geometry steps.
GNORM — Exit geometry optimizations when RMS gradient norm falls below a specified value.
GRADIENTS — All gradient components and the gnorm will be printed.
GRAPH — Write out data for graphics in binary format.
GRID — Specify dimensions for a 2D reaction grid calculation.
HESS — Specify the source of the Hessian matrix.
HESSEI — Compute a few lowest Hessian eigenvalues.
HESSIAN2 — Force 2-point formula to compute Hessian.
HESSIAN4 — Force 4-point formula to compute Hessian.
HGAS — Specify the heat of formation (kcal/mol) of the solute in the gas phase.
HMIN — Minimum allowed step length for IRC/Path.
HYPERFINE — Computes hyperfine coupling constants for a UHF calculation.
IADM — Interatomic Distance Matrix will be printed.
INCI — Read final microstates from an ASCII file.
INERTIAL — Cartesian force constants are output in the inertial frame.
IOFRSpecify the index of refraction of the desired solvent. (Equivalent to REFRACT)
IRC — Follow the intrinsic reaction coordinate.
ISOTOPE — Final force matrix written to disk (channel 9).
IUPD — Choice of update method for the Hessian matrix.
JKPRINT — All unique two electron integrals over CI-active MOs written to output file.
KPOLAR — Use Kurtz’s method for computing nonlinear optical properties in the inertial frame.
LETDo not reduce gradients in FORCE.
LEWIS — Generate initial guess based on Lewis dot structure analysis.
LFORCE — Compute the IR spectrum for a few lowest frequencies.
LICENSE — Output information on your AMPAC™ license.
LIMIT — Define periodic boundaries.
LINDH — Use Lindh’s method for initial guess for Hessian matrix.
LOCALIZE — Localized orbitals will be printed.
LTRD — Minimize gradient using full Hessian.
MANNEAL — Simulated annealing search for minima within an energy range
MARK — All points of the Markov chains are written to channel 8.
MATCI — Energies and AO coefficients of CI-active MOs printed to output file.
MAXNOD — Maximum number of nodes in a CHAIN/CHN calculation.
MAXQUE — Size of queue to store candidates in simulated annealing calculation.
MECI — Print information about CI microstates and transitions.
MICROS — Generates only microstates with spin = n.
MINDO3 — The MINDO3 Hamiltonian will be used.
MNDO — The MNDO Hamiltonian will be used.
MNDOC — The MNDOC Hamiltonian will be used.
MNDOD — The MNDO/d Hamiltonian will be used.
MODE — Specify eigenvector to follow during optimization.
MPG — Find molecular point groups and list tolerances.
MPGCRT — Use specified value as tolerance to compute molecular point group.
MSCHARG — specify spin of microstates
MULLIKEN — Perform a pseudo-Mulliken population analysis.
NBO — Perform natural bond orbital (NBO) analysis.
NC-PM6 — No special correction terms will be used with the PM6 Hamiltonian.
NCHECK — Define interval for producing quenching candidates at each temperature.
NEWDEN — Always start SCF with a new guess density.
NEWTON — Minimize energy using full Hessian.
n-ET — Constrains the spin multiplicity of the primary CI eigenstate to be n.
NMAX — Define maximum value of criterion calls at a given temperature.
NOARC — Suppress output of the .arc file.
NOHL — Avoid computation of the HOMO-LUMO orbitals and gap.
NONET — RHF nonet state required.
NONR — Specify P-RFO method for geometry projection.
NOOUT — Suppress output of the .out file (Win32 only).
NOPOL — Polarization energy computed with gas phase solvent wavefunction.
NOPRECON — Do not use preconditioning during conjugate gradient.
NOQUENCH — Skip quenching.
NOREF — Elemental parameter set references will not be printed.
NOUPDSuppress updating of the trust radius at Stage 3.
NOVIS — Suppress output of the .vis file.
NOXYZ — Suppress output of Cartesian coordinates.
NPROC — Set number of processors to use during the calculation (if supported).
NRAND — Define random number seed value.
NSPA — Specify the number of segments per atom.
NSURF — Change the number of surfaces used in the Connolly algorithm.
OCI — Expand space of single excitations in a CI calculation.
OCTET — RHF octet state required.
OLDCMMINDO — Use old MINDO3 parameters with COSMO.
OLDENS — Initial density matrix read from binary file.
OLDMAT — Initial density matrix read from ASCII file.
OMIN — Specify minimum overlap between successive TS search vectors.
OPEN — Configuration Interaction
OPTIL — Optimize left (reactant) starting geometry.
OPTILR — Optimize both the left (reactant) and right (product) starting geometries.
OPTIR — Optimize right (product) starting geometry.
OPTIRL — Optimize both the left (reactant) and right (product) starting geometries.
OPTMAX — Set the maximum number of geometry optimization cycles.
OPTPRT — Monitor convergence of geometry optimization.
ORIENT=ORIGINAL — Don't reorient the input geomtry.
OVERLAP — Overlap matrix will be printed.
PATH — Follow the descending reaction path.
PCONV — Set the convergence criterion for PSOLVE=CGDMS or QNDMS.
PEN1 — Activate close contact penalty function.
PEN2 — Activate conformational penalty function.
PEN2GRP — Activate conformational penalty function within distinct groups.
PENA — Activate penalty function on the molecule’s moments of inertia.
PERTU — Override the default perturbative selection of microstates.
PI — Resolve density matrix into sigma and pi bonds.
PM3 — The PM3 Hamiltonian will be used.
PM3-D3H4 — Use PM3 Hamiltonian plus D3H4 dispersion and hydorgen-bond corrections.
PM6 — The PM6 Hamiltonian will be used.
PM6-D3H4 — Use PM6 Hamiltonian plus D3H4 dispersion and hydorgen-bond corrections.
POTWRT — Dump out the surface points and electrostatic potential values.
PREF — Define the energy window penalty coefficient.
PRINT — Set verbosity of output.
PRINTHESSIAN — Final Hessian matrix will be printed.
PROTO — Define prototype MOs.
PRTLWS — Set level of output during LEWIS.
PSOLVE — Set the sparse matrix solver method.
PSPRT — Set level of output during PSOLVE and other sparse matrix operations.
QCSCF — Explicitly invoke quadratically convergent SCF procedure.
QUARTET — RHF quartet state required.
QUINTET — RHF quintet state required.
RECALC — Specify interval (in number of steps) for Hessian recalculation.
RECLAS — Reorder MOs.
REFRACTSpecify the index of refraction of the desired solvent. (Equivalent to IOFR)
RESTART — Calculation will be restarted using results from disk.
RHF — Spin-restricted Hartree-Fock calculation.
RIGIDCI — Propagate initial selection of microstates throughout a geometry optimization.
RM1 — The RM1 Hamiltonian will be used.
RM1-D3H4 — Use RM1 Hamiltonian plus D3H4 dispersion and hydorgen-bond corrections.
RMAX — Adjust maximum criterion for accepting geometry steps.
RMIN — Adjust minimum criterion for accepting geometry steps.
ROHF — Restricted open-shell Hartree–Fock calculation.
ROOT — Specify spin state to follow.
ROT — Defines rotational symmetry.
RSCAL — Scale the P-RFO step.
RSOLV — Specify the molecular radius of the desired solvent.
SAM1 — The SAM1 Hamiltonian will be used.
SAM1D — The SAM1 Hamiltonian, with d-orbitals on I and Cl, will be used.
SCALE — Change the base scaling factor in the Connolly treatment.
SCFBOOST — Additional cycles for final convergence of wavefunction.
SCFCI — Defines two sets of open-shell MOs and their fractional occupancies to be used in a “Half-Electron” RHF SCF calculation preceding a CI calculation.
SCFCRT — SCF termination criteria computed based on specified value.
SCFDIIS — Use DIIS to improve convergence of the SCF.
SCFLOCAL — Localized MOs are produced by the SCF procedure.
SCFMAX — Set limit on number of SCF iterations to specified value.
SCFPRT — Monitor convergence in self-consistent field procedure.
SC.I. — Specify CI-active MOs in a S-CI calculation.
SCINCR — Specify the increment between multipliers for the Connolly surface.
SDC.I. — Specify CI-active MOs in a SD-CI calculation.
SDTC.I. — Specify CI-active MOs in a SDT-CI calculation.
SEPS — Specify energy gap used to determine eigenstate degeneracy.
SEPTET — RHF septet state required.
SEXTET — RHF sextet state required.
SHOWPARAM — Show semi-empirical method parameters for each element.
SINGLET — RHF singlet state required.
SLOPE — Change the scaling factor when using MNDO ESP charges.
SM5.2 — Request a calculation using the SM5.2 model.
SM5.2R — Request a calculation using the SM5.2R model.
SM5C — Request a calculation using the SM5C model.
SM5CR — Request a calculation using the SM5CR model.
SOLVNT — Indicate which parameter set will be used in the SM5 calculation.
SPARSE — Perform sparse matrix calculation using the specified neglect threshold.
SPIN — Final UHF spin matrix will be printed.
SREF — Specify half-width of the searched energy range.
STD — Define thermalization criterion.
STEP — Define maximum step size in the annealing search.
STEP1 — Specify step size for first coordinate in reaction grid calculation.
STEP2 — Specify step size for second coordinate in reaction grid calculation.
STEPCV — Define a lower bound for the step size (% of initial step).
STEPHESS — Specify step size in numerical differentiation of Hessian.
STO3G — Specify basis set to “deorthogonalize” the semiempirical density matrix.
STO6G — Specify basis set to “deorthogonalize” the semiempirical density matrix.
SYBYL — Output information for input into SYBYL®.
SYMAVG — Average charges which should have the same value by symmetry.
SYMMETRY — Symmetry conditions will be imposed.
SZ — Specify value of S_z.
T — Define time limit for calculation.
TEMP — Starting “temperature” for the annealing procedure.
TEST — Print extra debugging output.
TEXPN — Solvation trapezoidal integration shell growth factor.
THERMO — Set the temperature range for calculating thermodynamic properties.
TIMES — Print timings at various stages of the calculation.
TLAW — Specify the decay constant in the temperature.
TOL — Permitted relative variation of a bond length from its initial value.
TONE — Solvation trapezoidal integration shell thickness.
TRANS — Deletes the n lowest vibrations in a THERMO calculation.
TRIPLET — Triplet state required.
TRUES — Calculate the true solvation free energy.
TRUSTE — Default method for geometry optimization using trust radii.
TRUSTG — Default method for gradient minimization using trust radii.
TS — Use the eigenvector following method to locate a transition state.
TSANNEAL — Simulated annealing search for extrema within an energy range.
T.V. — A transition vector is provided for IRC or PATH.
UHF — Spin-unrestricted Hartree-Fock calculation.
VALIDCI — Indicate that the microstates to be read in are fully consistent.
VDW — Specify an element’s van der Waals radius.
VECTORS — Selected atomic orbital contributions to the MOs will be printed.
VSHIFT — Set level shift during CGDMS or QNDMS.
VIS=MIN — Reduce the output in the .vis file.
WEIGHT — Weights for T.V. components will be provided for PATH.
WHOLE — End the quenching steps will full optimizations.
WILLIAMS — Specify surface generation procedure of Donald Williams.
XYZ — Optimization to proceed in Cartesian space.

0SCF	Read in data, then stop.
1ELECTRON	Final one-electron matrix will be printed.
1SCF	Do 1 SCF calculation and then stop.
ALLOWATOMS	Set maximum number of atoms allowed in calculation.
ALLVEC	All atomic orbital contributions to the MOs will be printed.
ALPHA	Specify alpha of the desired solvent.
AM1	The AM1 Hamiltonian will be used.
AM1-D3H4	Use AM1 Hamiltonian plus D3H4 dispersion and hydorgen-bond corrections.
AM1-FS2	Use AM1 Hamiltonian plus AM1-FS2 dispersion and hydorgen-bond corrections.
AMSPRNT	Set level of AMSOL printout.
ANNEAL	Simulated annealing search for geometric minima.
APOLAR	Compute nonlinear optical properties using analytic gradient.
AUTOLIMIT	Define default preliminary periodic boundaries.
AVEPMO	Averaged density matrix in MO basis for the first `n` eigenstates.
BETA	Specify beta of the desired solvent.
BFGS	Use BFGS method in geometry optimization.
BIRADICAL	System has two unpaired electrons.
BONDS	Print only non-zero elements of final two-center bond order matrix.
BPFREF	Define central value of the band-pass filter.
BPFSIG	Define half-width of the band-pass filter.
BRUTEKPOLAR	Use Kurtz’s method for computing nonlinear optical properties in the genuine Cartesian frame.
CATCHTS	Define the neglect threshold for low-energy extrema during FULLCHN jobs..
CGDIIS	Use DIIS during conjugate-gradient steps.
CHAIN	Find transition state using CHAIN method.
CHARGE	Define the charge on the system.
CHECKCHN	Build trial path for CHN only.
CHN	Locate limitant transition state along CHN path.
C.I.	Include n orbitals around the HOMO in the CI manifold.
CI-OK	Override degeneracy check.
CIDIP	Calculate charges and dipole moments for CI eigenstates.
CIGAP	Specify energy gap used to determine degeneracy.
CIMAX	Specify the maximum number of microstates.
CIOUT	Write details about the CI eigenstates to file.
CISTATE	Specify the number of final CI eigenstates to be calculated and printed.
CITRANS	Outputs the transition dipole information between all states.
CODESSA	Generate output options for CODESSA™
COMPFG	Print heat of formation calculated in the COMPFG subroutine.
CONNOLLY	Enable use of the Connolly surface for the ESP calculation.
CONTRIB	Print list of external contributors.
COSMO	Invoke the COSMO solvation model.
COSMOWRT	Write out data for further COSMO processing.
CRUDE	Use crude rejection scheme.
CU-OLDSAM1	Use old parameters for element Cu with SAM1.
DAVDBG	Write details about the CI matrix diagonalization to file.
DDMAX	Define the maximum size of the trust radius.
DDMIN	Define the minimum size of the trust radius.
DEBUG	Turn on additional debug output.
DECET	RHF decet state required.
DEGEN	Print warnings if degenerices in HOMO.
DELSC	Specify the effective molecular radius of the desired solvent.
DEN	Specify a different point density for the Connolly surface.
DENMAT	Density matrix will be written to disk in ASCII format.
DENOUT	Density matrix will be written to disk in binary format.
DENSITY	Final density matrix will be printed.
DERINU	Derivatives will be computed numerically.
DFP	Use Davidon-Fletcher-Powell in geometry optimization.
DIELEC	Specify the dielectric constant for desired solvent. (Equivalent to EPS)
DIPOLE	Constrain the ESP dipole moment as predicted by AMPAC’s Coulson analysis.
DIPX	Specify the x- component of the dipole moment.
DIPY	Specify the y- component of the dipole moment.
DIPZ	Specify the z- component of the dipole moment.
DIRECTSCF	Don’t store two electron integrals.
DISEX	Distance threshold for using two-point interaction approximation.
DISSOC	Define the dissociation threshold for CHN methods.
DMAX	Define the initial trust radius.
DOUBLET	RHF doublet state required
DYNPOL	Outputs data for dynamic polarizability calculations.
EF	Use the eigenvector following method to locate a minimum.
EIGS	Print out HF eigenvalues at every step of the SCF procedure.
ENHANCE	Supplement the matrix form used in sparse PSOLVE with additional elements.
ENPART	Energy will be partitioned into components.
EPS	Specify the dielectric constant for desired solvent. (Equivalent to DIELEC)
ESP	Invokes the electrostatic potential method for charge calculation.
ESR	Unpaired spin density on atoms will be calculated.
EXCITED	First excited singlet state will be optimized.
FACARB	Specify the fraction of non-hydrogenic solvent atoms that are carbon atoms contained in an aromatic ring.
FCTOR3	Determine balance between energy and gnorm (MANNEAL only).
FEHALO	Specify the fraction of non-hydrogenic solvent atoms that are electronegative halogen atoms.
FILL	Require use of defined set of prototype MOs.
FILTER	Determine equivalency of configurations during the clustering sort.
FLETCHER	Use Fletcher-Reeves version of conjugate gradient.
FOCK	Final Fock matrix will be printed.
FORCE	Force calculation for a Cartesian frequency analysis requested.
FREF	Define central value of the energy range.
FULLCHN	Locate transition state(s) and intermediate point(s) along CHN path.
FULLCNV	Fully converge conjugate gradient at each SCF cycle.
GAMMA	Specify the macroscopic surface tension of the desired solvent.
GANNEAL	Simulated annealing search for extrema within an energy range.
GAUSSIAN	Use a Gaussian, rather than uniform, random number generator for geometry displacement.
GEO-OK	Override interatomic distance check.
GERSH	Use Gershgorin method to compute bounds on the Fock matrix eigenvalues.
GNMIN	Activate gradient test for accepting geometry steps.
GNORM	Exit geometry optimizations when gradient norm falls below a specified value.
GRADIENTS	All gradient components and the gnorm will be printed.
GRAPH	Write out data for graphics in binary format.
GRID	Specify dimensions for a 2D reaction grid calculation.
HESS	Specify the source of the Hessian matrix.
HESSEI	Compute a few lowest Hessian eigenvalues.
HESSIAN2	Force 2-point formula to compute Hessian.
HESSIAN4	Force 4-point formula to compute Hessian.
HGAS	Specify the heat of formation (kcal/mol) of the solute in the gas phase.
HMIN	Minimum allowed step length for IRC/Path.
HYPERFINE	Computes hyperfine coupling constants for a UHF calculation.
IADM	Interatomic Distance Matrix will be printed.
INCI	Read final microstates from an ASCII file.
INERTIAL	Cartesian force constants are output in the inertial frame..
IOFR	Specify the index of refraction of the desired solvent. (Equivalent to REFRACT)
IRC	Follow the intrinsic reaction coordinate.
ISOTOPE	Final force matrix written to disk.
IUPD	Choice of update method for the Hessian matrix.
JKPRINT	All unique two electron integrals over CI-active MOs written to output file.
KPOLAR	Use Kurtz’s method for computing nonlinear optical properties in the inertial frame.
LET	Do not reduce gradients in FORCE.
LEWIS	Generate initial guess based on Lewis dot structure analysis.
LFORCE	Compute the IR spectrum for a few lowest frequencies.
LICENSE	Output information on your AMPAC™ license.
LIMIT	Define periodic boundaries.
LINDH	Use Lindh’s method for initial guess for Hessian matrix.
LOCALIZE	Localized orbitals will be printed.
LTRD	Minimize gradient using full Hessian.
MANNEAL	Simulated annealing search for minima within an energy range.
MARK	All points of the Markov chains are written to channel 8.
MATCI	Energies and AO coefficients of CI-active MOs printed to output file.
MAXNOD	Maximum number of nodes in a CHAIN/CHN calculation.
MAXQUE	Size of queue to store candidates in simulated annealing calculation.
MECI	Print information about CI microstates and transitions.
MICROS	Generates only microstates with spin = `n`.
MINDO3	The MINDO3 Hamiltonian will be used.
MNDO	The MNDO Hamiltonian will be used.
MNDOC	The MNDOC Hamiltonian will be used.
MNDOD	The MNDO/d Hamiltonian will be used.
MODE	Specify eigenvector to follow during optimization.
MPG	Find molecular point groups and list tolerances.
MPGCRT	Use specified value as tolerance to compute molecular point group.
MSCHARG	Maximum charge for generated microstates
MULLIKEN	Perform a pseudo-Mulliken population analysis.
NBO	Perform natrual bond orbital (NBO) analysis.
NC-PM6	No special correction terms will be used with the PM6 Hamiltonian.
NCHECK	Define interval for producing quenching candidates at each temperature.
`n`-ET	Constrains the spin multiplicity of the primary CI eigenstate to be `n`.
NEWDEN	Always start SCF with a new guess density.
NEWTON	Minimize energy using full Hessian.
NMAX	Define maximum value of criterion calls at a given temperature.
NOARC	Suppress output of the `.arc` file.
NOHL	Avoid computation of the HOMO-LUMO orbitals and gap.
NONET	RHF nonet state required
NONR	Specify P-RFO method for geometry projection.
NOOUT	Suppress output of the `.out` file.
NOPOL	Polarization energy computed with gas phase solvent wavefunction.
NOPRECON	Do not use preconditioning during conjugate gradient.
NOQUENCH	Skip quenching.
NOREF	Elemental parameter set references will not be printed.
NOUPD	Suppress updating of the trust radius at Stage 3.
NOVIS	Suppress output of the `.vis` file.
NOXYZ	Suppress output of Cartesian coordinates.
NPROC	Set number of processors to use during the calculation (if supported).
NRAND	Define random number seed value.
NSPA	Specify the number of segments per atom.
NSURF	Change the number of surfaces used in the Connolly algorithm.
OCI	Expand space of single excitations in a CI calculation.
OCTET	RHF octet state required.
OLDCMMINDO	Use old parameters for COSMO with MINDO3.
OLDENS	Initial density matrix read from binary file.
OLDMAT	Initial density matrix read from ASCII file.
OMIN	Specify minimum overlap between successive TS search vectors.
OPEN	Configuration Interaction
OPTIL	Optimize left (reactant) starting geometry.
OPTILR	Optimize both the left (reactant) and right (product) starting geometries.
OPTIR	Optimize right (product) starting geometry.
OPTIRL	Optimize both the right (product) and left (reactant) starting geometries.
OPTMAX	Set the maximum number of geometry optimization cycles.
OPTPRT	Monitor convergence of geometry optimization.
ORIENT=ORIGINAL	Don't reorient the input geomtry.
OVERLAP	Overlap matrix will be printed.
PATH	Follow the descending reaction path.
PCONV	Set the convergence criteria for PSOLVE=CGDMS or QNDMS.
PEN1	Activate close contact penalty function.
PEN2	Activate conformational penalty function.
PEN2GRP	Activate conformational penalty function within distinct groups.
PENA	Activate penalty function on the molecule’s moments of inertia.
PERTU	Override the default perturbative selection of microstates.
PI	Resolve density matrix into sigma and pi bonds.
PM3	The PM3 Hamiltonian will be used.
PM3-D3H4	Use PM3 Hamiltonian plus D3H4 dispersion and hydorgen-bond corrections.
PM6	The PM6 Hamiltonian will be used.
PM6-D3H4	Use PM6 Hamiltonian plus D3H4 dispersion and hydorgen-bond corrections.
POTWRT	Dump out the surface points and electrostatic potential values.
PREF	Define the energy window penalty coefficient.
PRINT	Set verbosity of output.
PRINTHESSIAN	Final Hessian matrix will be printed.
PROTO	Define prototype MOs.
PRTLWS	Set level of output during LEWIS.
PSOLVE	Set the sparse matrix solver method.
PSPRT	Set level of output during PSOLVE and other sparse matrix operations.
QCSCF	Explicitly invoke quadratically convergent SCF procedure.
QUARTET	RHF quartet state required
QUINTET	RHF quintet state required
RECALC	Specify interval (in number of steps) for Hessian recalculation.
RECLAS	Reorder MOs.
REFRACT	Define the solvent’s refractive index.
RESTART	Calculation will be restarted using results from disk.
RHF	Spin-restricted Hartree-Fock calculation.
RIGIDCI	Propagate initial selection of microstates throughout a geometry optimization.
RM1	The RM1 Hamiltonian will be used.
RM1-D3H4	Use RM1 Hamiltonian plus D3H4 dispersion and hydorgen-bond corrections.
RMAX	Adjust maximum criterion for accepting geometry steps.
RMIN	Adjust minimum criterion for accepting geometry steps.
ROHF	Restricted open-shell Hartree–Fock calculation.
ROOT	Specify spin state to follow.
ROT	Defines rotational symmetry.
RSCAL	Scale the P-RFO step.
RSOLV	Define the solvent’s molecular radius.
SAM1	The SAM1 Hamiltonian will be used.
SAM1D	The SAM1 Hamiltonian, with d-orbitals on I and Cl will be used.
SCALE	Change the base scaling factor in the Connolly treatment.
SCFBOOST	Additional cycles for final convergence of wavefunction.
SCFCI	Defines two sets of open-shell MOs and their fractional occupancies to be used in a “half-electron” RHF SCF calculation preceding a CI calculation.
SCFCRT	SCF termination criteria computed based on specified value.
SCFDIIS	Use DIIS to improve convergence of the SCF.
SCFLOCAL	Localized MOs are produced by the SCF procedure.
SCFMAX	Set limit on number of SCF iterations to specified value.
SCFPRT	Monitor convergence in self-consistent field procedure.
SC.I.	Specify CI-active MOs in a S-CI calculation.
SCINCR	Specify the increment between multipliers for the Connolly surface.
SDC.I.	Specify CI-active MOs in a SD-CI calculation.
SDTC.I.	Specify CI-active MOs in a SDT-CI calculation.
SEPS	Specify energy gap used to determine eigenstate degeneracy.
SEPTET	RHF septet state required
SEXTET	RHF sextet state required
SHOWPARAM	Show semi-empirical method parameters for each element.
SINGLET	RHF singlet state required
SLOPE	Change the scaling factor when using MNDO ESP charges.
SM5.2	Request a calculation using the SM5.2 model.
SM5.2R	Request a calculation using the SM5.2R model.
SM5C	Request a calculation using the SM5C model.
SM5CR	Request a calculation using the SM5CR model.
SOLVNT	Indicate which parameter set will be used in the SM5 calculation.
SPARSE	Perform sparse matrix calculation using the specified neglect threshold.
SPIN	Final UHF spin matrix will be printed.
SREF	Specify half-width of the searched energy range.
STD	Define thermalization criterion.
STEP	Define maximum step size in the annealing search.
STEP1	Specify step size for first coordinate in reaction grid calculation.
STEP2	Specify step size for second coordinate in reaction grid calculation.
STEPCV	Define a lower bound for the step size (% of initial step).
STEPHESS	Specify step size in numerical differentiation of Hessian.
STO3G	Specify basis set to “deorthogonalize” the semiempirical density matrix.
STO6G	Specify basis set to “deorthogonalize” the semiempirical density matrix.
SYBYL	Output information for input into SYBYL®.
SYMAVG	Average charges which should have the same value by symmetry.
SYMMETRY	Symmetry conditions will be imposed.
SZ	Specify value of S_z.
T	Define time limit for calculation.
TEMP	Starting “temperature” for the annealing procedure.
TEST	Print extra debugging output.
TEXPN	Solvation trapezoidal integration shell growth factor.
THERMO	Set the temperature range for calculating thermodynamic properties.
TIMES	Print timings at various stages of the calculation.
TLAW	Specify the decay constant in the temperature.
TOL	Permitted relative variation of a bond length from its initial value.
TONE	Solvation trapezoidal integration shell thickness.
TRANS	Deletes the n lowest vibrations in a THERMO calculation.
TRIPLET	Triplet state required.
TRUES	Calculate the true solvation free energy.
TRUSTE	Default method for geometry optimization using trust radii.
TRUSTG	Default method for gradient minimization using trust radii.
TS	Use the eigenvector following method to locate a transition state.
TSANNEAL	Simulated annealing search for extrema within an energy range.
T.V.	A transition vector is provided for IRC or PATH.
UHF	Spin-unrestricted Hartree-Fock calculation.
VALIDCI	Indicate that the microstates to be read in are fully consistent.
VDW	Specify an element’s van der Waals radius.
VECTORS	Selected atomic orbital contributions to the MOs will be printed.
VSHIFT	Set level shift during CGDMS or QNDMS.
VIS=MIN	Reduce the output in the `.vis` file.
WEIGHT	Weights for T.V. components will be provided for PATH.
WHOLE	End the quenching steps will full optimizations.
WILLIAMS	Specify surface generation procedure of Donald Williams.
XYZ	Optimization to proceed in Cartesian space.