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Article: Studies conducted at University of Tubingen on physical chemistry recently published.
- Article from:
- Chemicals & Chemistry
- Article date:
- November 20, 2009
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According to recent research from Tubingen, Germany, "A systematic study of the convergence of QM/MM results with respect to the chosen size of the QM region is presented for two examples of peptidic systems. For this purpose, we increased the QM region to up to 1637 atoms at the HF/SVP and 383 atoms at the SOS-AO-MP2/6-31G* level."
"While the convergence behavior is almost independent of the chosen method and basis set, the study clearly shows that for the considered proton-transfer energy the QM/MM treatment leads to a significantly faster convergence than the pure QM treatment. This behavior can be rationalized by the fair description of the surrounding of the ...
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