LOW_SPIN_ROKS

Specify the details of the low spin ROKS method. In particular, one can specify various terms added to the energy of the high spin roks configuration with a energy scaling factor, and a prescription of the spin state. [Edit on GitHub]

Keywords

• ENERGY_SCALING

• SPIN_CONFIGURATION

Keyword descriptions

ENERGY_SCALING: real

Usage: ENERGY_SCALING 1.0 -1.0

The scaling factors for each term added to the total energy. This list should contain one number for each term added to the total energy. [Edit on GitHub]

SPIN_CONFIGURATION: integer

Keyword can be repeated.

Usage: SPIN_CONFIGURATION 1 2

For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. This keyword should be repeated, each repetition corresponding to an additional term. [Edit on GitHub]