Keyword category:

Configuration Interaction / Spin State

SEPS=n.nnnn

Description

A "smoothing" of a degenerate primary CI eigenstate can be used to handle cases of CI eigenstate crossings during geometry changes. Basically, this involves using a weighted of average of the degenerate CI eigenstates instead of a single one, thus avoiding the crossing problem. By default, CI eigenstates are considered to be degenerate if they differ in energy by less than 0.05 eV. This value can be adjusted using this keyword.

See also:

CIGAP