C.I.=n

Use the n orbitals bracketing the SCF HOMO, possibly after MO reordering using RECLAS(n,m), as the CI-active MOs in a CAS-CI calculation. 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.

C.I.(n,m)

Use orbitals n through m, possibly after MO reordering using RECLAS(n,m), as the CI-active MOs in a CAS-CI calculation. All of the partially occupied MOs should be included in the active space.

See Chapter 10, Configuration Interaction for a more complete discussion of Ampac's CI capability.

Abbreviation:

none

Requires:

none

Required by:

DYNPOL,

Implied by:

BIRADICAL, TRIPLET, QUARTET, EXCITED, OPEN(a, b),

Default value:

None. The manifold of MOs must be specified by the parameters "n" or "(m,n)."