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Proceedings Paper

The vibrational problem solution in natural coordinates with the application of ab initio methods and the functional density theory (DFT-methods)
Author(s): Anna V. Novoselova; Mariya L. Chernavina; Kirill V. Berezin; Valentin I. Berezin
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Paper 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).

Paper Details

Date Published: 19 March 2015
PDF: 4 pages
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
Show Author Affiliations
Anna V. Novoselova, Saratov State Univ. (Russian Federation)
Mariya L. Chernavina, Saratov State Univ. (Russian Federation)
Kirill V. Berezin, Saratov State Univ. (Russian Federation)
Valentin I. Berezin, Saratov State Univ. (Russian Federation)


Published in SPIE Proceedings Vol. 9448:
Saratov Fall Meeting 2014: Optical Technologies in Biophysics and Medicine XVI; Laser Physics and Photonics XVI; and Computational Biophysics
Elina A. Genina; Vladimir L. Derbov; Kirill V. Larin; Dmitry E. Postnov; Valery V. Tuchin, Editor(s)

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