| 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. |
| 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. |
