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 |