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 rootmeansquared 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  Timedependent 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 