Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.
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.
Song
Lingchun
L
Department of Chemistry, Digital Technology Center and Supercomputing Institute University of Minnesota, Minneapolis, Minnesota 55455-0431, USA. songx184@umn.edu
Han
Jaebeom
J
Lin
Yen-lin
YL
Xie
Wangshen
W
Gao
Jiali
J
D019281:Dimerization; D006860:Hydrogen Bonding; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
D014867:Water