energy gradient
First derivatives of the total energy with respect to nuclear coordinates, i.e., negative values of forces on the nuclei. Evaluation of energy @G02669@ plays a central role in searching potential energy surfaces for stationary points. A widespread technique is based on the minimization of the @G02669@ norm (the square of energy @G02669@).
PAC, 1999, 71, 1919. (Glossary of terms used in theoretical organic chemistry) on page 1938 [Terms] [Paper]