First derivatives of the total energy with respect to nuclear coordinates,
i.e., negative values of forces on the nuclei. Evaluation of energy
gradient plays a central role in searching potential energy surfaces for stationary points.
A widespread technique is based on the minimization of the
gradient norm (the square of energy
gradient).
Source:
Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
https://doi.org/10.1351/goldbook.
