star(RESOLVE)

Introduction

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 – COSCI module 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 RESOLVE_.SCREEN) in the 4-index transformation, possibly also by leaving out at least SS integrals (using RESOLVE_.INTFLG).

Keywords

keyword(PRINT)

Print level.

Default:

.PRINT
 0

keyword(INTFLG)

Specify what two-electron integrals to include (default: HAMILTONIAN_.INTFLG under **HAMILTONIAN).

keyword(SCREEN)

Screening threshold in the 4-index transformation.

A negative number deactivates screening.

Default:

.SCREEN
 1.0D-14

keyword(SCHEME)

Choose integral transformation algorithm (PLEASE CLARIFY!)

Default:

.SCHEME
 4