Q-Chem 5.0 User’s Manual

C.3 $rem Variable List

The general format of the $rem input for Q-Chem text input files is simply as follows:

$rem
   rem_variable   rem_option   [comment]
   rem_variable   rem_option   [comment]
$end

This input is not case sensitive. The following sections contain the names and options of available $rem variables for users. The format for describing each $rem variable is as follows:

REM_VARIABLE

A short description of what the variable controls


TYPE:

Defines the variable as either INTEGER, LOGICAL or STRING.


DEFAULT:

Describes Q-Chem’s internal default, if any exists.


OPTIONS:

Lists options available for the user


RECOMMENDATION:

Gives a quick recommendation.


C.3.1 General

BASIS

BASIS_LIN_DEP_THRESH

EXCHANGE

CORRELATION

ECP

JOBTYPE

METHOD

PURECART

C.3.2 SCF Control

BASIS2

BASISPROJTYPE

DIIS_PRINT

DIIS_SUBSPACE_SIZE

DIRECT_SCF

INCFOCK

MAX_DIIS_CYCLES

MAX_SCF_CYCLES

PSEUDO_CANONICAL

SCF_ALGORITHM

SCF_CONVERGENCE

SCF_FINAL_PRINT

SCF_GUESS

SCF_GUESS_MIX

SCF_GUESS_PRINT

SCF_PRINT

THRESH

THRESH_DIIS_SWITCH

UNRESTRICTED

VARTHRESH

C.3.3 DFT Options

CORRELATION

EXCHANGE

FAST_XC

INC_DFT

INCDFT_DENDIFF_THRESH

INCDFT_GRIDDIFF_THRESH

INCDFT_DENDIFF_VARTHRESH

INCDFT_GRIDDIFF_VARTHRESH

XC_GRID

XC_SMART_GRID

C.3.4 Large Molecules

CFMM_ORDER

DIRECT_SCF

EPAO_ITERATE

EPAO_WEIGHTS

GRAIN

INCFOCK

INTEGRAL_2E_OPR

INTEGRALS_BUFFER

LIN_K

MEM_STATIC

MEM_TOTAL

METECO

OMEGA

PAO_ALGORITHM

PAO_METHOD

THRESH

VARTHRESH

RI_J

RI_K

ARI

ARI_R0

ARI_R1

C.3.5 Correlated Methods

AO2MO_DISK

CD_ALGORITHM

CORE_CHARACTER

CORRELATION

MEM_STATIC

MEM_TOTAL

N_FROZEN_CORE

N_FROZEN_VIRTUAL

PRINT_CORE_CHARACTER

 

C.3.6 Correlated Methods Handled by CCMAN and CCMAN2

Most of these $rem variables that start CC_.

These are relevant for CCSD and other CC methods (OD, VOD, CCD, QCCD, etc).

CC_CANONIZE

CC_RESTART_NO_SCF

CC_T_CONV

CC_DIIS_SIZE

CC_DIIS_FREQ

CC_DIIS_START

CC_DIIS_MAX_OVERLAP

CC_DIIS_MIN_OVERLAP

CC_RESTART

CC_SAVEAMPL

These options are only relevant to methods involving orbital optimization (OOCD, VOD, QCCD, VQCCD):

CC_MP2NO_GUESS

CC_MP2NO_GRAD

CC_DIIS

CC_DIIS12_SWITCH

CC_THETA_CONV

CC_THETA_GRAD_CONV

CC_THETA_STEPSIZE

CC_RESET_THETA

CC_THETA_GRAD_THRESH

CC_HESS_THRESH

CC_ED_CCD

CC_QCCD_THETA_SWITCH

CC_PRECONV_T2Z

CC_PRECONV_T2Z_EACH

CC_PRECONV_FZ

CC_ITERATE_OV

CC_CANONIZE_FREQ

CC_CANONIZE_FINAL

Properties and optimization:

CC_REF_PROP

CC_REF_PROP_TE

CC_FULLRESPONSE

 

C.3.7 Perfect pairing, Coupled cluster valence bond, and related methods

CCVB_METHOD

CCVB_GUESS

GVB_N_PAIRS

GVB_LOCAL

GVB_ORB_MAX_ITER

GVB_RESTART

GVB_ORB_CONV

GVB_ORB_SCALE

GVB_AMP_SCALE

GVB_DO_SANO

GVB_PRINT

C.3.8 Excited States: CIS, TDDFT, SF-XCIS and SOS-CIS(D)

CIS_CONVERGENCE

CIS_GUESS_DISK

CIS_GUESS_DISK_TYPE

CIS_N_ROOTS

CIS_RELAXED_DENSITY

CIS_SINGLETS

CIS_STATE_DERIV

CIS_TRIPLETS

MAX_CIS_CYCLES

RPA

XCIS

SPIN_FLIP_XCIS

C.3.9 Excited States: EOM-CC and CI Methods

Those are keywords relevant to EOM-CC and CI methods handled by CCMAN/CCMAN2. Most of these $rem variables that start CC_ and EOM_.

EOM_DAVIDSON_CONVERGENCE

EOM_DAVIDSON_MAXVECTORS

EOM_DAVIDSON_THRESHOLD

EOM_DAVIDSON_MAX_ITER

EOM_NGUESS_DOUBLES

EOM_NGUESS_SINGLES

EOM_DOEXDIAG

EOM_PRECONV_DOUBLES

EOM_PRECONV_SINGLES

EOM_PRECONV_SD

EOM_IPEA_FILTER

EOM_FAKE_IPEA

CC_REST_AMPL

CC_REST_TRIPLES

CC_EOM_PROP

CC_TRANS_PROP

CC_STATE_TO_OPT

CC_EOM_PROP

CC_EOM_PROP_TE

CC_FULLRESPONSE

C.3.10 Geometry Optimizations

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

 

C.3.11 Vibrational Analysis

DORAMAN

CPSCF_NSEG

FDIFF_STEPSIZE

IDERIV

ISOTOPES

JOBTYPE

VIBMAN_PRINT

ANHAR

VCI

FDIFF_DER

MODE_COUPLING

IGNORE_LOW_FREQ

FDIFF_STEPSIZE_QFF

C.3.12 Reaction Coordinate Following

JOBTYPE

RPATH_COORDS

RPATH_DIRECTION

RPATH_MAX_CYCLES

RPATH_MAX_STEPSIZE

RPATH_PRINT

RPATH_TOL_DISPLACEMENT

 

C.3.13 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

 

C.3.14 Wave function Analysis and Molecular Properties

CHEMSOL

CHEMSOL_EFIELD

CHEMSOL_NN

CHEM_SOL_PRINT

CIS_RELAXED_DENSITY

IGDESP

INTRACULE

MULTIPOLE_ORDER

NBO

POP_MULLIKEN

PRINT_DIST_MATRIX

PRINT_ORBITALS

READ_VDW

SOLUTE_RADIUS

SOLVENT_DIELECTRIC

STABILITY_ANALYSIS

WAVEFUNCTION_ANALYSIS

WRITE_WFN

C.3.15 Symmetry

CC_SYMMETRY

 

SYM_IGNORE

SYMMETRY

SYMMETRY_DECOMPOSITION

SYM_TOL

C.3.16 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

 

C.3.17 Resource Control

MEM_TOTAL

MEM_STATIC

AO2MO_DISK

CC_MEMORY

INTEGRALS_BUFFER

MAX_SUB_FILE_NUM

DIRECT_SCF