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AMPAC 8 User Manual |
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AMPAC 8 User Manual |
SC.I. — Specify CI-active MOs in a S-CI calculation.
SC.I.=n SC.I.(n,m)
Use 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.
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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SCINCR |
Copyright © 1994, 1997, 2004, Semichem, Inc. All rights reserved. | ||