Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3222639
Keywords
-
Funding
- Australian Research Council
Ask authors/readers for more resources
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. (C) 2009 American Institute of Physics. [doi:10.1063/1.3222639]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available