Keyword category:

Configuration Interaction / Spin State

MSCHARG=n.nnnn

Description

Specifies that microstates which yield Mulliken atomic charges greater than n.nnnn or less than -n.nnnn should not be used. The effect is to remove the contributions of "ionic" microstates to the CI eigenstates. This option might be useful, for example, if it is desired to examine a "homolytic" dissociation such as HCO —> HC + O instead of corresponding ionic ones such as HCO —> HC⁺ + O^- or worse HCO —> HC⁺² + O^-2. The removal of microstates according to charge occurs prior to the perturbative selection of microstates, if any. See Chapter 10, Configuration Interaction for a more complete discussion of AMPAC's CI capability.

See also:

C.I..