ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry
Link
http://link.springer.com/article/10.1007/s00214-018-2371-4/fulltext.html
Reference85 articles.
1. Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable parameters: the PBE0 model. J Chem Phys 110:6158–6170
2. Akin-Ojo O, Szalewicz K (2005) Potential energy surface and second virial coefficient of methane–water from ab initio calculations. J Chem Phys 123(13):134311. https://doi.org/10.1063/1.2033667 URL http://scitation.aip.org/content/aip/journal/jcp/123/13/10.1063/1.2033667
3. Angyan JG, Chipot C, Dehez F, Hattig C, Jansen G, Millot C (2003) Opep: a tool for the optimal partitioning of electric properties. J Comp Chem 24:997
4. Angyan JG, Jansen G, Loos M, Hattig C, Hess BA (1994) Distributed polarizabilities using the topological theory of atoms in molecules. Chem Phys Lett 219:267–273
5. Applequist J, Carl JR, Fung KK (1972) An atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities. J Am Chem Soc 94:2952–2960
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