# 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