Q-Chem 4.3 User’s Manual

10.10 Distributed Multipole Analysis

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