Distributed Multipole Analysis (DMA) [500] is a method to represent the electrostatic potential of a molecule in terms of a multipole expansion around a set of points. The points of expansion are the atom centers and (optionally) bond midpoints. Current implementation performs expansion into charges, dipoles, quadrupoles and octupoles. See also Sections 11.5 and 12.7.
DO_DMA
Specifies whether to perform Distributed Multipole Analysis.
TYPE:
LOGICAL
DEFAULT:
FALSE
OPTIONS:
FALSE
Turn off DMA.
TRUE
Turn on DMA.
RECOMMENDATION:
None
DMA_MIDPOINTS
Specifies whether to include bond midpoints into DMA expansion.
TYPE:
LOGICAL
DEFAULT:
TRUE
OPTIONS:
FALSE
Do not include bond midpoints.
TRUE
Include bond midpoint.
RECOMMENDATION:
None