Long range nonbonded attractive constants for some charged atoms
- 1 November 1991
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 12 (9) , 1125-1128
- https://doi.org/10.1002/jcc.540120910
Abstract
Employing the hydrodynamic formulation of time‐dependent Kohn–Sham theory, long range dispersion constants are calculated for some metal ions. We show that these quantities, when used in molecular mechanics calculations or molecular dynamics simulations, lead to excellent results.Keywords
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