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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
TRANS — Deletes the n lowest vibrations in a THERMO calculation.
TRANS=n
This keyword is used in conjunction with a thermodyanic calcuation (i.e., jobs with
FORCE,
IRC,
LTRD, or
NEWTON).
TRANS=n will remove the n lowest vibrations
whether real or imaginary. The imaginary frequency due to the reaction vector in a
thermodynamics calculation on a transition state is automatically deleted from consideration.
This is important to allow a proper definition of systems with internal
rotations. For example, TRANS=2 would be suitable for Xylene.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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