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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
SLOPE — Change the scaling factor when using MNDO ESP charges.
SLOPE=n.n
When an MNDO/ESP calculation is run, a set of scaled charges are given in addition to the normal fitted charges scaled values. As shown by the authors,, MNDO ESP charges when multiplied by a factor of 1.422 may be used in place of 6-31G* electric potential derived charges. The keyword SLOPE is provided to override this scaling factor.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| SINGLET |  |
SM5.2 |