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

Type: real[ ]
Usage: ENERGY_SCALING 1.0 -1.0

Description: 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.

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SPIN_CONFIGURATION

Type: integer[ ]
Repeatable: yes
Usage: SPIN_CONFIGURATION 1 2

Description: 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.

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