11 Molecular Properties and Analysis

11.8 Distributed Multipole Analysis

Distributed Multipole Analysis879, 878 (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 code880 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.880