Abstract
Formulae for calculating the analytic gradients of the exchange-repulsion energy in the general effective fragment potential (EFP2) method are derived and implemented using a direct differentiation approach. The timings for the exchange repulsion gradient evaluations are approximately three times longer than the energy evaluations, orders of magnitude faster than a previous implementation. Since the direct differentiation approach is not approximate, the gradients can be used with confidence in molecular dynamics and Monte Carlo simulations with the EFP2 method.
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Li, H., Gordon, M.S. Gradients of the Exchange-repulsion Energy in the General Effective Fragment Potential Method. Theor Chem Acc 115, 385–390 (2006). https://doi.org/10.1007/s00214-006-0080-x
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DOI: https://doi.org/10.1007/s00214-006-0080-x