Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism

T. Q. Teodoro, M. A.J. Koenis, R. Rüger, S. E. Galembeck, W. J. Buma, V. P. Nicu, L. Visscher*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in composite methods along with DFT, we show that it is possible to obtain accurate VCD spectra at a much lower computational demand.

Original languageEnglish
Pages (from-to)9435-9445
Number of pages11
JournalJournal of Physical Chemistry A
Volume122
Issue number49
Early online date19 Nov 2018
DOIs
Publication statusPublished - 13 Dec 2018

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