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AMPAC 8 User Manual |
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AMPAC 8 User Manual |
SDTC.I. — Specify CI-active MOs in a SDT-CI calculation.
SDTC.I.=n SDTC.I.(n,m)
Use the n orbitals bracketing the SCF HOMO, possibly after MO reordering using RECLAS(n,m), as the CI-active MOs in a SDT-CI calculation (microstate space has only single, double and triple 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 SDT-CI calculation (microstate space has only single, double and triple excitations). All of the partially occupied MOs should be included in the active space.
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SEMICHEM |
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