LIBEFP

Input File

Description

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-efp-sp

EFP-only single-point, all components for benzene dimer

libefp/qmefp-moldomains

EFP on mixed QM and EFP systems, testing that right parts of molecule get activated.

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.

libefp/efp-grad

EFP gradient many-EFP-fragment system (geom and E from libefp pol_3a test). Tests passing of efp torques.