ADC¶
Performs Algebraic-Diagrammatic Construction (ADC) propagator computations for excited states.
General¶
CUTOFF_AMPS_PRINT¶
Tolerance for extracted or printed amplitudes. This option is only available for the adcc backend.
Type: double
Default: 0.01
GAUGE¶
Specifies the choice of representation of the electric dipole operator. * Acceptable values are
LENGTH
(default) andVELOCITY
.
Type: string
Possible Values: LENGTH, VELOCITY
Default: LENGTH
KIND¶
The kind of states to compute.
Type: string
Possible Values: SINGLET, TRIPLET, SPIN_FLIP, ANY
Default: SINGLET
MAXITER¶
Maximum number of iterations
Type: integer
Default: 50
MAX_NUM_VECS¶
Maximum number of subspace vectors. A negative value uses * the adcc default (roughly between 20 and 5 * N_GUESSES). This option is only available for the adcc backend.
Type: integer
Default: -1
NUM_CORE_ORBITALS¶
Number of orbitals to place in the core. This option is only available for the adcc backend.
Type: integer
Default: 0
NUM_GUESSES¶
Number of guess vectors to generate and use. Negative values keep * the adcc default (currently 2 * ROOTS_PER_IRREP). This option is only available for the adcc backend.
Type: integer
Default: -1
REFERENCE¶
Reference wavefunction type
Type: string
Possible Values: RHF, UHF
Default: RHF
ROOTS_PER_IRREP¶
The number of poles / excited states to obtain per irrep vector
Type: array
Default: No Default
R_CONVERGENCE¶
Convergence threshold for ADC matrix diagonalisation. Negative values keep the * adcc default (1e-6)
Type: conv double
Default: -1