Abstract
The exchange repulsion energy and the Fock operator for systems that contain both effective fragment potentials and ab initio molecules have been derived, implemented, and tested on six mixed dimers of common solvent molecules. The implementation requires a balance between accuracy and computational efficiency. The gradient of the exchange repulsion has also been derived. Computational timings and the current challenges facing the implementation of the gradient are discussed.
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Acknowledgments
This work was supported by a grant from the Chemistry Division, Basic Energy Sciences, Department of Energy, administered by the Ames Laboratory. Special thanks is given to Hui Li for numerous and insightful discussions. The authors also thank Dr. Michael Schmidt and Professor Timothy Dudley for helping with various details of the implementation into GAMESS. JHJ gratefully acknowledges a Skou Fellowship from the Danish Research Agency (Forskningsrådet for Natur og Univers).
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Dedicated to Professor Sandor Suhai on the occasion of his 65th birthday and published as part of the Suhai Festschrift Issue.
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Kemp, D.D., Rintelman, J.M., Gordon, M.S. et al. Exchange repulsion between effective fragment potentials and ab initio molecules. Theor Chem Acc 125, 481–491 (2010). https://doi.org/10.1007/s00214-009-0660-7
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DOI: https://doi.org/10.1007/s00214-009-0660-7