Name
SEPS — Specify energy gap used to determine eigenstate degeneracy.
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.
