Improved Dielectric Solvation Model for Electronic Structure Calculations

Technical Report · Wed Dec 16 04:00:00 EST 2015

DOI:https://doi.org/10.2172/1234921· OSTI ID:1234921

Chipman, Daniel M. ^[1]

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1. Univ. of Notre Dame, IN (United States); University of Notre Dame

This project was originally funded for the three year period from 09/01/2009 to 08/31/2012. Subsequently a No-Cost Extension was approved for a revised end date of 11/30/2013. The primary goals of the project were to develop continuum solvation models for nondielectric short-range interactions between solvent and solute that arise from dispersion, exchange, and hydrogen bonding. These goals were accomplished and are reported in the five peer-reviewed journal publications listed in the bibliography below. The secondary goals of the project included derivation of analytic gradients for the models, improvement of the cavity integration scheme, application of the models to the core-level spectroscopy of water, and several other miscellaneous items. These goals were not accomplished because they depended on completion of the primary goals, after which there was a lack of time for any additional effort.

• Research Organization: Univ. of Notre Dame, IN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: SC0002216
• OSTI ID: 1234921
• Country of Publication: United States
• Language: English

Related Subjects

22 GENERAL STUDIES OF NUCLEAR REACTORS
solvation modeling
solvation thermodynamics