| DECET | ||
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Appendix A. Keyword Reference |  |
| DECET | ||
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Appendix A. Keyword Reference | |
DECET — RHF decet state required.
DECET
Constrains the spin multiplicity of the primary CI eigenstate to be 10, i.e., a decet,
corresponding to 9 unpaired electrons. For
ROOT=n,
the nth lowest-energy decet CI eigenstate will be the primary eigenstate.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| DDMIN |  |
DELSC |