COMPUTATION OF INTERMOLECULAR INTERACTIONS WITH A COMBINED QUANTUM-MECHANICAL AND CLASSICAL APPROACH

被引：0
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作者：
GAO, JL
机构：
来源：
MODELING THE HYDROGEN BOND | 1994年 / 569卷
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Hydrogen-bonded complexes for a series of organic compounds with water have been investigated using a combined quantum mechanical and molecular mechanical potential. The performance of this hybrid QM/MM approach is verified via comparison with ab initio 6-31G(d) calculations and with the empirical OPLS optimizations. Good accord in the predicted interaction energies between these methods was obtained.
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页码：8 / 21
页数：14
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