Keyword category:

Configuration Interaction / Spin State

INCI

Description

Specifies that instead of generating the final set of microstates used for CI, they are to be read in from an ascii file named like the input file, but with the extension .ici instead of .oci (e.g., benzene.ici if the input file is benzene.dat). One source of such a file could be from a previous CIOUT calculation, whose corresponding .oci file can be edited, including adding and / or removing microstates, to produce an .ici file. The .ici file should consist of pairs of lines of alpha and beta CI-active SO occupancies (0 or 1), one pair per microstate. For example, to specify n microstates for a calculation with 8 CI-active MOs:

    1       1 1 1 1 0 0 0 0
            1 1 1 1 0 0 0 0
    2       1 1 1 1 0 0 0 0
            1 1 1 0 1 0 0 0
    3       1 1 1 0 1 0 0 0
            1 1 1 1 0 0 0 0
    4       1 1 1 0 1 0 0 0
            1 1 1 0 1 0 0 0
    5       1 1 1 1 0 0 0 0
            1 1 1 0 0 1 0 0
   ...
    n       0 0 0 0 1 1 1 1
            0 0 0 0 1 1 1 1

Of course, the microstates specified must be consistent with the active space to be used.

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

See also:

C.I., MECI.