" /> energy gradient - CISMeF





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).;

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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).

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03/07/2025


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