| Abstract: | This article gives the details of the methodology used in constructing a symbolic algebra program designed for evaluating potentials as the functional derivatives of so-called functional generators in molecular density-functional theory. The derived formulae are used in illustrative examples involving partial functional integration, the comparison of the exchange potential arising from different mathematical representations of the electron density for a given functional generator, and the evaluation and comparison of the potential for different functional generators with a given density. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 300–307, 1998 |
