Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory
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- 作者：Lingchun Song ; Jaebeom Han ; Yen-lin Lin ; Wangshen Xie ; Jiali Gao
- 刊名：Journal of Physical Chemistry A
- 出版年：2009
- 出版时间：October 29, 2009
- 年：2009
- 卷：113
- 期：43
- 页码：11656-11664
- 全文大小：256K
- 年卷期：v.113,no.43(October 29, 2009)
- ISSN：1520-5215
文摘
The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree−Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.