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Appendix A. Keyword Reference |  |
| VECTORS | ||
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Appendix A. Keyword Reference | |
VECTORS — Selected atomic orbital contributions to the MOs will be printed.
VECTORS
Selected eigenvectors (15 MOs centered on HOMO-LUMO gap) listing the LCAO-MO solution to
the wavefunction will be printed in the .out file file.
If UHF was specified, then both alpha and
beta eigenvectors will be printed. The eigenvectors are normalized to unity, such that the sum
of the squares of the coefficients is required to be exactly one. See the keyword
ALLVEC for a full set of eigenvectors.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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VSHIFT |