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Molecules 2014, 19(12), 21253-21275; doi:10.3390/molecules191221253

Largely Reduced Grid Densities in a Vibrational Self-Consistent Field Treatment Do Not Significantly Impact the ResultingWavenumbers

1
Institute of Analytical Chemistry and Radiochemistry, Center for Chemistry and Biomedicine, University of Innsbruck, Innrain 80-82, Innsbruck 6020, Austria
2
Institute of General, Inorganic and Theoretical Chemistry, Center for Chemistry and Biomedicine, University of Innsbruck, Innrain 80-82, Innsbruck 6020, Austria
*
Author to whom correspondence should be addressed.
Received: 20 October 2014 / Revised: 25 November 2014 / Accepted: 9 December 2014 / Published: 17 December 2014
(This article belongs to the Special Issue Advances of Vibrational Spectroscopic Technologies in Life Sciences)
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Abstract

Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates to what extent the grid density of the VSCF’s underlying potential energy surface can be reduced without sacrificing accuracy of the resulting wavenumbers. Including single-mode and pair contributions, a reduction to eight points per mode did not introduce a significant deviation but improved the computational efficiency by a factor of four. A mean unsigned deviation of 1.3% from the experiment could be maintained for the fifteen molecules under investigation and the approach was found to be applicable to rigid, semi-rigid and soft vibrational problems likewise. Deprotonated phosphoserine, stabilized by two intramolecular hydrogen bonds, was investigated as an exemplary application. View Full-Text
Keywords: VSCF; grid density; spectroscopy; anharmonicity; MP2; infrared; vibrational self-consistent field; phosphoserine VSCF; grid density; spectroscopy; anharmonicity; MP2; infrared; vibrational self-consistent field; phosphoserine
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Lutz, O.M.D.; Rode, B.M.; Bonn, G.K.; Huck, C.W. Largely Reduced Grid Densities in a Vibrational Self-Consistent Field Treatment Do Not Significantly Impact the ResultingWavenumbers. Molecules 2014, 19, 21253-21275.

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