The vibrational problem solution in natural coordinates with the application of ab initio methods and the functional density theory (DFT-methods)

Anna V. Novoselova; Mariya L. Chernavina; Kirill V. Berezin; Valentin I. Berezin

doi:10.1117/12.2179857

19 March 2015 The vibrational problem solution in natural coordinates with the application of ab initio methods and the functional density theory (DFT-methods)

Anna V. Novoselova, Mariya L. Chernavina, Kirill V. Berezin, Valentin I. Berezin

Author Affiliations +

Proceedings Volume 9448, Saratov Fall Meeting 2014: Optical Technologies in Biophysics and Medicine XVI; Laser Physics and Photonics XVI; and Computational Biophysics; 944824 (2015) https://doi.org/10.1117/12.2179857
Event: Saratov Fall Meeting 2014, 2014, Saratov, Russian Federation

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, Mariya L. Chernavina, Kirill V. Berezin, and 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); https://doi.org/10.1117/12.2179857

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