Accurate treatment of nonbonded interactions within systematic molecular fragmentation
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.
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Addicoat_Accurate_treatment_of_2009.pdf||249.88 kB||Adobe PDF|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.