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Appendix A. Keyword Reference |  |
| DIPZ | ||
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Appendix A. Keyword Reference | |
DIPZ — Specify the z- component of the dipole moment.
DIPZ=n.n
When DIPOLE is used to constrain
the fitting of the ESP charges, the dipole moment predicted by
AMPAC’s Coulson analysis is used as the default dipole moment for the fitting.
DIPX=n.n, DIPY=n.n, and
DIPZ=n.n keywords can be used to override the x, y, and z
components of this default dipole moment. DIPX, DIPY, DIPZ can be used individually, since any
component of the dipole moment that is not user specified will taken from the default dipole
moment.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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DIRECTSCF |