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B.2 Geometry Optimization, Frequencies, & Properties

B.2.1 Survey of Job Control Options

(November 19, 2024)

B.2.1.1 General

CIS_STATE_DERIV FDIFF_STEPSIZE
GEOM_OPT_COORDS GEOM_OPT_DMAX
GEOM_OPTHESSIAN GEOM_OPT_LINEAR_ANGLE
GEOM_OPT_MAX_CYCLES GEOM_OPT_MAX_DIIS
GEOM_OPT_MODE GEOM_OPT_PRINT
GEOM_OPTSYMFLAG GEOM_OPT_PRINT
GEOM_OPTTOL_ENERGY GEOM_OPT_TOL_DISPLACEMENT
GEOM_OPT_TOL_ENERGY GEOM_OPT_TOL_GRADIENT
GEOMP_OPT_UPDATE IDERIV
JOBTYPE SCF_GUESS_ALWAYS
CC_STATE_TO_OPT

B.2.1.2 Vibrational Analysis

DORAMAN CPSCF_NSEG
FDIFF_STEPSIZE IDERIV
ISOTOPES JOBTYPE
VIBMAN_PRINT ANHAR
VCI FDIFF_DER
MODE_COUPLING IGNORE_LOW_FREQ
FDIFF_STEPSIZE_QFF

B.2.1.3 Reaction Coordinate Following

JOBTYPE RPATH_COORDS
RPATH_DIRECTION RPATH_MAX_CYCLES
RPATH_MAX_STEPSIZE RPATH_PRINT
RPATH_TOL_DISPLACEMENT

B.2.1.4 NMR Calculations

D_CPSCF_PERTNUM D_SCF_CONV_1
D_SCF_CONV_2 D_SCF_DIIS
D_SCF_MAX_1 D_SCF_MAX_2
JOBTYPE

B.2.1.5 Wave Function Analysis and Properties

CHEMSOL CHEMSOL_EFIELD
CHEMSOL_NN CHEM_SOL_PRINT
CIS_RELAXED_DENSITY ESP_GRID
INTRACULE MAGNET
MULTIPOLE_ORDER NBO
POP_MULLIKEN PRINT_DIST_MATRIX
PRINT_ORBITALS READ_VDW
RESPONSE SOLUTE_RADIUS
SOLVENT_DIELECTRIC STABILITY_ANALYSIS
WAVEFUNCTION_ANALYSIS WRITE_WFN

B.2.1.6 Symmetry

CC_SYMMETRY
POINT_GROUP_SYMMETRY INTEGRAL_SYMMETRY
SYMMETRY_DECOMPOSITION SYM_TOL

B.2.1.7 Printing Options

CC_PRINT CHEMSOL_PRINT
DIIS_PRINT GEOM_OPT_PRINT
MOM_PRINT PRINT_CORE_CHARACTER
PRINT_DIST_MATRIX PRINT_GENERAL_BASIS
PRINT_ORBITALS RPATH_PRINT
SCF_FINAL_PRINT SCF_GUESS_PRINT
SCF_PRINT VIBMAN_PRINT
WRITE_WFN

B.2.1.8 Resource Control

MEM_TOTAL MEM_STATIC
AO2MO_DISK CC_MEMORY
INTEGRALS_BUFFER MAX_SUB_FILE_NUM
DIRECT_SCF