LIBEFPΒΆ

Input File Description
libefp/qchem-efp-sp EFP-only single-point, all components for benzene dimer
libefp/efp-grad EFP gradient many-EFP-fragment system (geom and E from libefp pol_3a test). Tests passing of efp torques.
libefp/qmefp-moldomains EFP on mixed QM and EFP systems, testing that right parts of molecule get activated.
libefp/qchem-qmefp-puream-sp EFP on mixed QM (water) and EFP (water + 2 * ammonia) system. An EFP-only calc performed first to test vales against q-chem, both for a native 6D and native 5D basis.
libefp/qchem-qmefp-sp EFP on mixed QM (water) and EFP (water + 2 * ammonia) system. An EFP-only calc performed first to test vales against q-chem.