n-ET
Prev Appendix A. Keyword Reference Next

Name

n-ET — Constrains the spin multiplicity of the primary CI eigenstate to be n.

Synopsis

				n-ET 

Description

Constrains the spin multiplicity of the primary CI eigenstate to be n, i.e., an n-et, corresponding to n - 1 unpaired electrons. For ROOT=m, the mth lowest-energy n-et CI eigenstate will be the primary eigenstate.

Abbreviation:

none

Requires:

none

Default value:

none

See also:

C.I., ROOT, OPEN, SINGLET, DOUBLET, etc.


Copyright © 1992-2013 Semichem, Inc. All rights reserved.

Prev Up Next
NEWTON Home NMAX

AltStyle によって変換されたページ (->オリジナル) /