Term: energy gradient
https://doi.org/10.1351/goldbook.ET07028

Definition:
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).

Related Terms:
1) gradient (http://doi.org/10.1351/goldbook.G02669).

Source: PAC, 1999, 71, 1919. 'Glossary of terms used in theoretical organic chemistry' on page 1938 (https://doi.org/10.1351/pac199971101919)

Citation: 'energy gradient' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.ET07028

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