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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
QUINTET — RHF quintet state required.
QUINTET
Constrains the spin multiplicity of the primary CI eigenstate to be 5, i.e., a quintet,
corresponding to 4 unpaired electrons. For
ROOT=n,
the nth lowest-energy quintet CI eigenstate will be the primary eigenstate.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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RECALC |