libefp

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.