BS

Define the required atomic orbital occupation assigned in initialization of the density matrix, by adding or subtracting electrons from specific angular momentum channels. It works only with GUESS ATOMIC. [Edit on GitHub]

Subsections

• ALPHA
• BETA

Keywords

• SECTION_PARAMETERS

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &BS ON

controls the activation of the BS section [Edit on GitHub]