10 Molecular Properties and Analysis

10.8 Distributed Multipole Analysis

(May 16, 2021)

Distributed Multipole Analysis 1054 Stone A. J.
Chem. Phys. Lett.
(1981), 83, pp. 233.
Link
, 1053 Stone A. J., Alderton M.
Mol. Phys.
(1985), 56, pp. 1047.
Link
(DMA) is a method to represent the electrostatic potential of a molecule in terms of a multipole expansion around a set of points. The gdma code 1055 Stone A. J.
J. Chem. Theory Comput.
(2005), 1, pp. 1128.
Link
by Prof. Anthony Stone can be used to perform DMA analysis after Q-Chem calculations. The gdma program works with formatted checkpoint files (.fchk) produced by Q-Chem. For further information consult the documentation for the gdma package. 1055 Stone A. J.
J. Chem. Theory Comput.
(2005), 1, pp. 1128.
Link