BETA

beta spin [Edit on GitHub]

Keywords

• L

• N

• NEL

Keyword descriptions

L

Type: integer[ ]
Default: -1
Usage: L 2

Description: Angular momentum quantum number of the orbitals of beta spin whose occupation is changed. Active only for unrestricted calculations

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N

Type: integer[ ]
Default: 0
Usage: N 2

Description: Principal quantum number of the orbitals of beta spin whose occupation is changed. Default is the first not occupied. Active only for unrestricted calculations

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NEL

Type: integer[ ]
Default: -1
Usage: NEL 2

Description: Orbital ccupation change per angular momentum quantum number. Applied to spin beta and active only in unrestricted calculations.

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