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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
EXCITED — First excited singlet state will be optimized.
EXCITED
Available primarily for backward compatibility, this keyword is equivalent to the keyword combination C.I.=2 SINGLET ROOT=2, which should be used instead. See Chapter 11, Configuration Interaction for a discussion of CI.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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FACARB |