• License: BSD-2-Clause
• Home: https://github.com/libefp2/libefp
• Development: https://github.com/libefp2/libefp/blob/master/README.md
• Documentation: https://libefp2.github.io/doxygen_html/index.html
• 19451 total downloads
• Last upload: 1 month and 12 days ago

Description

The Effective Fragment Potential (EFP) method allows one to describe large molecular systems by replacing chemically inert part of a system by a set of Effective Fragments while performing regular ab initio calculation on the chemically active part. The LIBEFP library is a full implementation of the EFP method. It allows users to easily incorporate EFP support into their favourite quantum chemistry package. LIBEFP is interfaced to Q-Chem and Psi4 for QM/EFP calculations.