DFEP2

Performs density-fitted EP2 computations for RHF reference wavefunctions.

General

DF_BASIS_EP2

Auxiliary basis set for EP2 density fitting computations. Defaults to a RI basis.

  • Type: string
  • Possible Values: basis string
  • Default: No Default

EP2_CONVERGENCE

What is the maximum number of iterations?

EP2_MAXITER

What is the maximum number of iterations?

  • Type: integer
  • Default: 20

EP2_NUM_EA

Number of Electron Affinities to compute, starting with the LUMO.

  • Type: integer
  • Default: 0

EP2_NUM_IP

Number of Ionization Potentials to compute, starting with the HOMO.

  • Type: integer
  • Default: 3

EP2_ORBITALS

Explicitly pick orbitals to use in the EP2 method, overrides EP2_NUM_ options. Input array should be [[orb1, orb2], [], …] for each irrep.

  • Type: array
  • Default: No Default