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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
SC.I. — Specify CI-active MOs in a S-CI calculation.
SC.I.=n SC.I.(n,m) nUse the n orbitals bracketing the HOMO, possibly after MO reordering using
RECLAS(n,m), as
the CI-active MOs in a S-CI calculation (microstate space has only single excitations). The
number of occupied CI-active MOs will be n / 2 + 1 if n is odd and n / 2 if n is even. All
of the partially occupied MOs should be included in the active space.
n,m)
Use orbitals n through m, possibly after MO reordering using
RECLAS(n,m), as
the CI-active MOs in a S-CI calculation (microstate space has only single excitations). All
of the partially occupied MOs should be included in the active space.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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SCINCR |