19 March 2015 The vibrational problem solution in natural coordinates with the application of ab initio methods and the functional density theory (DFT-methods)
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Abstract
This article describes the algorithm and the creation of programs for the input process automate the scaling factors of quantum mechanical force fields calculated in the natural coordinates using ab initio methods and the density functional theory (DFT-methods).
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Anna V. Novoselova, Anna V. Novoselova, Mariya L. Chernavina, Mariya L. Chernavina, Kirill V. Berezin, Kirill V. Berezin, Valentin I. Berezin, Valentin I. Berezin, } "The vibrational problem solution in natural coordinates with the application of ab initio methods and the functional density theory (DFT-methods)", Proc. SPIE 9448, Saratov Fall Meeting 2014: Optical Technologies in Biophysics and Medicine XVI; Laser Physics and Photonics XVI; and Computational Biophysics, 944824 (19 March 2015); doi: 10.1117/12.2179857; https://doi.org/10.1117/12.2179857
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