LIBEFP¶
Input File |
Description |
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EFP gradient many-EFP-fragment system (geom and E from libefp pol_3a test). Tests passing of efp torques. |
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EFP on mixed QM and EFP systems, testing that right parts of molecule get activated. |
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EFP on mixed QM (water) and EFP (water + 2 * ammonia) system. An EFP-only calc performed first to test vales against q-chem. |
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EFP-only single-point, all components for benzene dimer |
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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. |