Preferred Label : energy gradient;
IUPAC definition : First derivatives of the total energy with respect to nuclear coordinates, i i.e
/i ., 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).;
Origin ID : ET07028;
See also
First derivatives of the total energy with respect to nuclear coordinates, i i.e
/i ., 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).
