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orbital

Molecular orbital values of specific orbitals to be used as a subcommand of the cube command This command can appear in the global context.

Options

file

Specify the name of file to which data is written. If no file specified, cube file is written in the output stream.

  • The type is string
  • There is no default value.
indices

Specify indices of orbitals of which values are calculated. Orbitals are 1-indexed such that: indices = [1, 2] will select the two lowest energy molecular orbital.

This option is mutually exclusive with the orbitals option.

  • The type is [int]
  • There is no default value.
  • The value must be positive
orbitals

Specify set of orbitals for which values are calculated. This option is mutually exclusive with the indices option.

  • The type is string
  • There is no default value.
  • The value must be one of:
    • all - All molecular orbitals.
    • homo - Highest occupied molecular orbital.
    • lumo - Lowest unoccupied molecular orbital.
    • occupied - All occupied molecular orbitals.
    • virtual - All virtual molecular orbital.
    • core - Core occupied molecular orbitals.
    • valence - Valence occupied molecular orbitals.
spin

Spin channel to use

  • The type is string
  • The default is alpha
  • The value must be one of:
    • alpha - Alpha spin orbitals
    • beta - Beta spin orbitals