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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry