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chronusq_public

Keyword Reference

Last edited by Andrew Wildman
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This is a quick list of keywords and defaults across all sections of ChronusQ. This is meant as a reference; for more details, see the specific input section pages.

Section Keyword Type Description Default Required?
QM REFERENCE String Type of reference wavefunction N/A Yes
QM JOB String Type of calculation N/A Yes
QM X2CTYPE String Type of X2C transformation FULL No
MOLECULE CHARGE Signed Integer Overall molecular charge (in electrons) N/A Yes
MOLECULE MULT Unsigned Integer Approximate spin multiplicity 0 No
MOLECULE GEOM Multiline String Geometry specification from input file (in Angstroms) N/A Yes if MOLECULE.READGEOM is INPUTFILE
MOLECULE READGEOM String Location of geometry specification (INPUTFILE or FCHK) INPUTFILE No
BASIS/DFBASIS BASIS String Basis set keyword or path N/A Sometimes
BASIS/DFBASIS DEFINEBASIS Boolean Whether or not to read the basis definition from the input file N/A Sometimes
BASIS/DFBASIS BASISDEF Multiline string Definition of a basis in Gaussian94 format N/A Yes if BASIS.DEFINEBASIS is TRUE
BASIS/DFBASIS FORCECART Boolean Whether to force Cartesian basis functions FALSE No
BASIS/DFBASIS BASISTYPE String Gaussian ("GTO") or gauge including ("GIAO") basis functions GTO No
INTS ALG String ERI contraction algorithm DIRECT No
INTS SCHWARTZ Double precision float Criterion for ERI schwartz screening 10^{-12} No
INTS RI String Method for the resolution of identity approximation (RI) FALSE No
INTS CDRI_THRESHOLD Double precision float Criterion for inclusion in Cholesky decomposition based RI 10^{-4} No
INTS FINITE_NUCLEI String Toggles use of Gaussian charge distribution instead of point charges to represent nuclei DEFAULT No
DFTINTS EPS Double precision float Screening tolerance on the DFT grid 10^{-12} No
DFTINTS NANG Integer Number of angular points in DFT grid 302 No
DFTINTS NRAD Integer Number of radial points in DFT grid 100 No
DFTINTS NMACRO Integer Number of radial shells in each DFT batch 4 No
SCF GUESS String Initial guess for reference wave function SAD No
SCF FIELD Multiline string Static external field specification in which to perform optimization None No
SCF ALG String Algorithm for SCF procedure CONVENTIONAL No
SCF ENETOL Double precision float Convergence tolerance for the change in total energy 10^{-10} No
SCF DENTOL Double precision float Convergence tolerance for the root-mean-squared change in the one particle density matrix 10^{-8} No
SCF MAXITER Integer Maximum number of SCF iterations 128 No
SCF INCFOCK Boolean Whether or not to perform an incremental Fock build throughout the SCF for improved screening TRUE if ERI formation is DIRECT; FALSE otherwise No
SCF NINCFOCK Integer Number of SCF iterations after which to start the incremental Fock build 20 No
SCF EXTRAP Boolean Whether to do extrapolation of Fock matrix with DIIS and damping TRUE No
SCF DIIS Boolean Whether to use direct inversion of the iterative subspace extrapolation (CDIIS specifically) TRUE No
SCF NKEEP Integer Number of previous iterations to track for DIIS 10 No
SCF DAMP Boolean Whether to damp Fock matrix changes TRUE No
SCF DAMPPARAM Double precision float Damping parameter 0.7 No
SCF DAMPERROR Double precision float Energy difference after which to turn off Fock damping 10^{-3} No
SCF PRINTMOS Boolean Whether or not to print MO coefficients after SCF procedure FALSE No
RT TMAX Double precision float Maximum time to which to propagate in A.U. N/A Yes
RT DELTAT Double precision float Time between each propagation step in A.U. N/A Yes
RT INTALG String Propagation algorithm MMUT No
RT FIELD Multiline string Time-dependent fields during propagation None No
RT RESTARTSTEP String Algorithm to use for MMUT restart step MAGNUS2 No
RT IRSTRT String Number of steps between MMUT restart steps 50 No
RT SAVESTEP Integer Number of steps between saving to the binary file 50 No
RT RESTART Boolean Whether or not to restart propagation from the binary file FALSE No
RT SCFFIELD Boolean Whether or not to use the time independent field from the SCF calculation during the RT calculation TRUE No
RESPONSE TYPE String The response job type RESIDUE No
RESPONSE PROPAGATOR String The quantum propagator used in the response function PARTICLEHOLE No
RESPONSE DOFULL Boolean Whether or not to do the "full" problem, i.e. with (Sca)LAPACK. Implies FULLMAT if true TRUE No
RESPONSE FULLMAT Boolean Whether or not to build the full propagator in memory TRUE No
RESPONSE NROOTS Integer Number of desired roots for a RESIDUE job (see RESP.TYPE keyword). Only used if DOFULL=FALSE 3 No
RESPONSE DEMIN Double precision float Minimum energy for a RESIDUE job (see RESP.TYPE keyword). Only used if DOFULL=FALSE 0.0 No
RESPONSE MAXITER Integer Maximum number of iterations for iterative response job 500 No
RESPONSE AOPS String Output observable operators ALLOPS No
RESPONSE BOPS String Input perturbation operators EDL No
RESPONSE BFREQ String Frequencies for applied BOPs 0.0 No
RESPONSE DAMP Double precision float Damping parameter for FDR jobs (see RESP.TYPE keyword) 0.0 No
RESPONSE CONV Double precision float Residual convergence critera for iterative response job 1e^{-7} No
RESPONSE GPLHR_M Integer Internal GPLHR subspace expansion parameter 3 No
RESPONSE GPLHR_SIGMA Double precision float Internal GPLHR energy shift parameter 0.0 No
RESPONSE DISTMATFROMROOT Boolean Whether to form matrix on root, then distribute (MPI only) FALSE No
RESPONSE FORMMATDIST Boolean Whether to form the matrix distributed (MPI only) FALSE No
MISC MEM String Amount of memory per process 100 MB No
MISC NSMP Integer Number of shared memory threads per process 1 No