ADC

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

General

CACHELEVEL

How to cache quantities within the DPD library

• Type: integer
• Default: 2

MEMORY

The amount of memory available (in Mb)

• Type: integer
• Default: 1000

NEWTON_CONVERGENCE

The convergence criterion for pole searching step.

• Type: conv double
• Default: 1e-7

NORM_TOLERANCE

The cutoff norm of residual vector in SEM step.

• Type: conv double
• Default: 1e-6

NUM_AMPS_PRINT

Number of components of transition amplitudes printed

• Type: integer
• Default: 5

POLE_MAXITER

Maximum iteration number in pole searching

• Type: integer
• Default: 20

PR

Do use the partial renormalization scheme for the ground state wavefunction?

• Type: boolean
• Default: false

REFERENCE

Reference wavefunction type

• Type: string
• Possible Values: RHF
• Default: RHF

ROOTS_PER_IRREP

The poles per irrep vector

• Type: array
• Default: No Default

SEM_MAXITER

Maximum iteration number in simultaneous expansion method

• Type: integer
• Default: 30