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Jan Jensen edited subsection_Benchmarking_ProCS_against_full__.tex
almost 9 years ago
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\subsection{Benchmarking ProCS against full QM calculations}
Eq (1) is parameterized using OPBE/6-31G(d,p)//PM6-D3H+ calculations so we compare ProCS against full OPBE/6-31G(d,p)//PM6-D3H+ calculations on ubuiquitin (1UBQ) and protein G (2OED) to test for errors introduced by the inherent additivity assumptions and the structural simplifications in the model systems used for the DFT calculations.
