n-ET
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Appendix A. Keyword Reference |  |
n-ET
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Appendix A. Keyword Reference | |
n-ET — Constrains the spin multiplicity of the primary CI eigenstate to be n.
n-ET
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.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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NMAX |