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 ONDescription: Controls the activation of the ACTIVE_SPACE section
- ACTIVE_ELECTRONS
Type: integer
Default: -1
Usage: ACTIVE_ELECTRONS 4Description: The number of active electrons in the CAS space
- ACTIVE_ORBITALS
Type: integer
Default: -1
Usage: ACTIVE_ORBITALS 2Description: The number of active orbitals defining the CAS space.
- 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).
- ALPHA
Type: real
Default: 8.00000000E-001
Usage: ALPHA 0.25Description: Fraction of new density to be mixed with previous one in SCF embedding. Kept for backwards compatibility; prefer ACTIVE_SPACE%MIXING%ALPHA.
- AS_SOLVER
Type: enum
Default: NONE
Usage: AS_SOLVER FCIDescription: The active space solver for the embedding approach
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-6Description: Energy convergence threshold of the DFT embedding scheme.
- MAX_ITER
Type: integer
Default: 50
Usage: MAX_ITER 50Description: Max number of iterations for the DFT embedding scheme.
- ORBITAL_SELECTION
Type: enum
Default: CANONICAL
Usage: ORBITAL_SELECTION CANONICALDescription: Method used to select active space orbitals.
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: QCSCHEMADescription: Name of the QCSchema file, may include a path
- SCF_EMBEDDING
Type: logical
Default: F
Lone keyword: FDescription: Whether to turn on the self-consistent embedding scheme
- SUBSPACE_ATOM
Type: integer
Default: -1
Usage: SUBSPACE_ATOM xDescription: Number of atom that defines the subspace to be projected on.
- SUBSPACE_SHELL
Type: string
Default: X
Usage: SUBSPACE_SHELL 3d4sDescription: Shell definition for subsapce.