ACTIVE_SPACE
Define parameters and method to calculate an electronic active space [Edit on GitHub]
Keywords
Keyword descriptions
SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: &ACTIVE_SPACE ON
Description: Controls the activation of the ACTIVE_SPACE section [Edit on GitHub]
ACTIVE_ELECTRONS
Type: integer
Default: -1
Usage: ACTIVE_ELECTRONS 4
Description: The number of active electrons in the CAS space [Edit on GitHub]
ACTIVE_ORBITALS
Type: integer
Default: -1
Usage: ACTIVE_ORBITALS 2
Description: The number of active orbitals defining the CAS space. [Edit on GitHub]
ACTIVE_ORBITAL_INDICES
Type: integer[ ]
Default: -1
Usage: ACTIVE_ORBITAL_INDICES 2 3 {…}
Description: The indices of the active orbitals. Requires ORBITAL_SELECTION MANUAL! Need to be as many indices as active orbitals times the number of spin channels (2 if ROKS or UKS/LSD else 1). [Edit on GitHub]
ALPHA
Type: real
Default: 8.00000000E-001
Usage: ALPHA 0.25
Description: Fraction of new density to be mixed with previous one in SCF embedding. Kept for backwards compatibility; prefer ACTIVE_SPACE%MIXING%ALPHA. [Edit on GitHub]
AS_SOLVER
Type: enum
Default: NONE
Usage: AS_SOLVER FCI
Description: The active space solver for the embedding approach [Edit on GitHub]
Valid values:
NONENO solver, used to produce FCIDUMP/QCSchema filesQISKITQISKIT active space solverFCILibFCI full-CI active space solver
EPS_ITER
Type: real
Default: 1.00000000E-006
Usage: EPS_ITER 1.0E-6
Description: Energy convergence threshold of the DFT embedding scheme. [Edit on GitHub]
MAX_ITER
Type: integer
Default: 50
Usage: MAX_ITER 50
Description: Max number of iterations for the DFT embedding scheme. [Edit on GitHub]
ORBITAL_SELECTION
Type: enum
Default: CANONICAL
Usage: ORBITAL_SELECTION CANONICAL
Description: Method used to select active space orbitals. [Edit on GitHub]
Valid values:
CANONICALSelect orbitals using energy ordering of canoncial orbitalsWANNIER_PROJECTIONSelect orbitals from projected Wannier functionsMAOSelect orbitals from modified atomic orbitalsMANUALSelect orbitals manually via ACTIVE_ORBITAL_INDICES
QCSCHEMA
Type: string
Usage: QCSCHEMA
Description: Name of the QCSchema file, may include a path [Edit on GitHub]
SCF_EMBEDDING
Type: logical
Default: F
Lone keyword: F
Description: Whether to turn on the self-consistent embedding scheme [Edit on GitHub]
SUBSPACE_ATOM
Type: integer
Default: -1
Usage: SUBSPACE_ATOM x
Description: Number of atom that defines the subspace to be projected on. [Edit on GitHub]
SUBSPACE_SHELL
Type: string
Default: X
Usage: SUBSPACE_SHELL 3d4s
Description: Shell definition for subsapce. [Edit on GitHub]