| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384299 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
âºNovel counterpoise correction scheme of BSSE is introduced to the FMO calculation. ⺠Interaction analysis is improved by the correction under the environmental ESP. ⺠We estimated the extent of BSSE for realistic biomolecules using MP2.5 theory. ⺠The correction is quantitatively important for dispersion interaction in particular.
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Physical and Theoretical Chemistry
Authors
Yoshio Okiyama, Kaori Fukuzawa, Haruka Yamada, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka,