Accurate treatment of nonbonded interactions within systematic molecular fragmentation

作者：Addicoat Matthew A^*; Collins Michael A

来源：Journal of Chemical Physics, 2009, 131(10): 104103.

DOI：10.1063/1.3222639

The accuracy of the systematic fragment approach to the estimation of molecular electronic energies is enhanced by a significantly improved treatment of nonbonded interactions between molecular fragments. Distributed electrostatic interactions, pairwise dispersion interactions, and many-body induction are evaluated from ab initio calculations of small molecular fragments. The accuracy of the complete approach is reported for a large sample of typical neutral organic molecules.

• 出版日期2009-9-14