Numerical local “hybrid” functional treatment of selected diatomic molecules: comparison of energies and multipole moments to conventional hybrid functionals

Abstract

Ivan A. Mikhailov, Olga A. Shukruto, Artëm E. Masunov, and Valentin V. Karasiev Nanoscience Technology Center, University of Central Florida Orlando, Florida 32826, USA ivan.mikhaylov@gmail.com Quantum Theory Project, Departments of Physics and of Chemistry, P.O. Box 118435, University of Florida, Gainesville, Florida 32611-8435, USA Nanoscience Technology Center, Department of Chemistry, and Department of Physics, University of Central Florida, Orlando, Florida 32826, USA Quantum Theory Project, Departments of Physics and of Chemistry, P.O. Box 118435, University of Florida, Gainesville, Florida 32611-8435, USA vkarasev@qtp.ufl.edu

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Cite this paper

@inproceedings{Mikhailov2012NumericalL, title={Numerical local “hybrid” functional treatment of selected diatomic molecules: comparison of energies and multipole moments to conventional hybrid functionals}, author={Ivan A. Mikhailov and Olga A. Shukruto and Art{\"{e}m E. Masunov and Valentin V. Karasiev}, year={2012} }