Name

SC.I. — Specify CI-active MOs in a S-CI calculation.

Synopsis

 SC.I.=n 
 SC.I.(n,m) 

Description

SC.I.=n

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.

SC.I.(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.

Abbreviation:

none

Requires:

none

Default value:

none

See also:

C.I., RECLAS, OPEN.