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 much 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 a few minutes of cpu time rather than a few seconds, but it is still fast compared with the wavefunction calculation. More details are in A. J. Stone, J. Chem Theory Comp. (2005) 1, 1128-1132, and the program documentation is available online.
Download GDMA (approx 700K).
To unpack the distribution file, put it in a suitable directory and run the commands
| gunzip gdma-2.2.tar tar xvf gdma-2.2.tar |
The program, documentation and testfiles will be unpacked into a new directory gdma-2.2.
The GDMA program is written in Fortran 90. If you have a Fortran 90 compiler, check the compiler options specified in the Makefile and run ‘make’ in the directory gdma-2.2. However there is a binary executable version of the program, suitable for PCs running Linux, in the directory gdma-2.2/bin. Note that this will be over-written if the program is successfully compiled.
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 at http://www-stone.ch.cam.ac.uk/documentation/gdma/manual.pdf.
In case of difficulty please email Anthony Stone, ajs1@cam.ac.uk.
This file is maintained by Anthony Stone, and was last updated on 11 January 2006.