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Contents 1 *RESOLVE -- Resolve open-shell states 1.1 .PRINT 1.2 .INTFLG 1.3 .SCREEN 1.4 .SCHEME

*RESOLVE -- Resolve open-shell states

The individual electronic states of an average-of-configurations calculation are resolved by a full CI in the small open-shell manifold(s) using the GOSCIP module.

Note that even if this is a small CI diagonalization one needs in principle to generate all AO integrals for the initial 4-index transformation. The cost of calculation can be greatly reduced invoking integral screening (controlled by .SCREEN) in the 4-index transformation, possibly also by leaving out at least SS integrals (using .INTFLG).

.PRINT

Print level.

Default:

.PRINT
 0

.INTFLG

Specify what two-electron integrals to include (see .INTFLG under **HAMILTONIAN).

Default: .INTFLG from **HAMILTONIAN.

.SCREEN

Screening threshold in the 4-index transformation.

A negative number deactivates screening.

Default:

.SCREEN
 1.0D-14

.SCHEME

Integral transformation algorithm.^{[please clarify]}

Default:

.SCHEME
 4