ADC

Performs Algebraic-Diagrammatic Construction (ADC) propagator computations for excited states.

General

CACHELEVEL

How to cache quantities within the DPD library. This option is only available for the built-in ADC backend.

  • Type: integer

  • Default: 2

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) and VELOCITY.

  • 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

MEMORY

The amount of memory available (in Mb) This option is only available for the built-in ADC backend.

  • Type: integer

  • Default: 1000

NEWTON_CONVERGENCE

The convergence criterion for pole searching step. This option is only available for the built-in ADC backend.

NORM_TOLERANCE

The cutoff norm of residual vector in SEM step. This option is only available for the built-in ADC backend.

NUM_AMPS_PRINT

Number of components of transition amplitudes printed. This option is only available for the built-in ADC backend.

  • Type: integer

  • Default: 5

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

POLE_MAXITER

Maximum iteration number in pole searching. This option is only available for the built-in ADC backend.

  • Type: integer

  • Default: 20

PR

Do use the partial renormalization scheme for the ground state wavefunction? * This option is only available for the built-in ADC backend.

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)

SEM_MAXITER

Maximum iteration number in simultaneous expansion method. This option is only available for the built-in ADC backend.

  • Type: integer

  • Default: 30