Keyword category:

General Controls SCF Convergence

1SCF

1SCF — Do 1 SCF calculation and then stop.

Usage

1SCF

Description

This keyword instructs AMPAC™ to perform a single SCF energy calculation at the geometry specified in the input file. AMPAC normally performs a number of SCF calculations in geometry optimizations. 1SCF is useful for calculating properties of a previously optimized geometry.

Abbreviation:

none

Requires:

none

Required by:

none

Default value:

none