May 26, 2018

Effective fragment potential method in quantum chemistry

LIBEFP is a full implementation of the Effective Fragment Potential EFP method EFP can be viewed as an advanced first-principles-based force-field, see Kaliman et al., JCC, 2013. LIBEFP facilitates extension of unique electronic structure methodologies designed for accurate simulations in the gas phase to condensed phases via QM/EFP. LIBEFP is designed to give developers of quantum chemistry software an easy way to add EFP support to their favourite package.

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