Home -> Programs -> gdma
The GDMA program carries out Distributed Multipole Analysis of wavefunctions calculated by the Gaussian system of programs, using the formatted checkpoint files that they produce. The result is a set of multipole moments at sites defined by the user (usually at the positions of the atomic nuclei) which, given an accurate wavefunction, provide an accurate description of the electrostatic field of the molecule. Version 2 handles diffuse functions more satisfactorily than version 1, giving results which converge rapidly to steady values as the basis set is improved. It is not as fast, typically requiring minutes of cpu time, or even an hour or two for large molecules, rather than a few seconds, but it is still fast compared with the wavefunction calculation. The original algorithm, as used in version 1, is still available in version 2, and is still the best choice for accurate electrostatic potentials as well as being much faster, but the multipole moments may not correspond to chemical intuition and will change as the basis set is improved. More details are in A. J. Stone, J. Chem Theory Comp. (2005) 1, 1128-1132, and the program documentation is available online.
The program is available from my git repository. To obtain it,
navigate to a suitable directory and execute the command
git clone https://git.uis.cam.ac.uk/x/ch-stone/u/ajs1/gdma.git This will construct a clone of the program files in the subdirectory gdma. Change to this directory. Check that the Fortran compiler specified in the Makefile is suitable and change it if necessary. Then run make
To run a set of test examples, run ‘make test’.
For further details of the program and its usage, please see the PDF file manual.pdf, included with the distribution and also available here.
In case of difficulty please email Anthony Stone, ajs1 at cam dot ac dot uk.
This file is maintained by Anthony Stone, and was last updated at 11:50 on Fri 22 Mar 2019.