Keyword category:

Configuration Interaction / Spin State

CIGAP=n.nnnn

Description

Specifies the energy difference (in eV) that Ampac uses to determine if MOs are degenerate before proceeding with CI. If an MO in the defined CI active space is degenerate with an MO outside the defined CI active space, Ampac will abort the calculation unless CI-OK is specified. The value n.nnnn is also used to determine spatially degenerate microstates if a perturbative selection of microstates is done. The default value is 0.0001 eV.

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

See also:

C.I., CIMAX, PERTU.