期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 24, 期 13, 页码 1563-1568出版社
WILEY
DOI: 10.1002/jcc.10319
关键词
QM/QM technique; integrated calculations; hydrogen bonded systems
A multicentered integrated QM/QM technique has been developed. By separating high-level calculations in distinct regions of molecules, the multicentered approach supplants a single large high-level calculation with several smaller calculations. Due to the steep polynomial scaling of traditional ab initio quantum chemical methods, this separation significantly enhances the computational efficiency of QM/QM methods. The straightforward implementation of this multicentered approach is illustrated with several large poly-alcohols that form hydrogen bonds with water. The largest alcohol-water complex contains 81 atoms. For properly selected model systems, this multicentered approach introduces essentially no error in the dissociation energies of these complexes relative to conventional QM/QM schemes. This multicentered technique should be easily extended to other, more general integrated methods (QM/MM, ONIOM, etc). (C) 2003 Wiley Periodicals, Inc.
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