GVB

  • Description
  • Input
  • Options
  • Availability
  • Examples

Description

This method keyword requests a perfect-pairing General Valence Bond (GVB-PP) calculation. GVB requires one parameter: the number of perfect-pairing pairs to split; for example: GVB(4). This parameter may also be specified with the NPair option. The natural orbitals for the GVB pairs are taken from occupied and virtual orbitals of the initial guess determinant (described in the Input tab).

  • Description
  • Input
  • Options
  • Availability
  • Examples
More

This method keyword requests a perfect-pairing General Valence Bond (GVB-PP) calculation. GVB requires one parameter: the number of perfect-pairing pairs to split; for example: GVB(4). This parameter may also be specified with the NPair option. The natural orbitals for the GVB pairs are taken from occupied and virtual orbitals of the initial guess determinant (described in the Input tab).

Last updated on: 05 January 2017. [G16 Rev. C.01]