Author/Authors :
Mura، نويسنده , , Michael E. and Knowles، نويسنده , , Peter J. and Reynolds، نويسنده , , Christopher A.، نويسنده ,
Abstract :
Numerical determination of the gradient of the potential energy surface from a given Kohn-Sham potential and density is investigated. The gradient is then integrated numerically in order to obtain energy differences. Satisfactory accuracy (better than 1 kJ mol−1 for a bond dissociation energy) is obtainable using 20–30 integration points.
