Frequency Range Selection Method for Vibrational Spectra

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

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review


Theoretical calculations of vibrational properties are widely used to explain and predict experimental spectra. However, with standard quantum chemical methods all molecular motions are considered, which is rather time-consuming for large molecules. Because typically only a specific spectral region is of experimental interest, we propose here an efficient method that allows calculation of only a selected frequency interval. After a computationally cheap low-level estimate of the molecular motions, the computational time is proportional to the number of normal modes needed to describe this frequency range. Results for a medium-sized molecule show a reduction in computational time of up to 1 order of magnitude with negligible loss in accuracy. We also show that still larger computational savings are possible by using an additional intensity-selection procedure.

Original languageEnglish
Pages (from-to)6878-6882
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number23
Early online date19 Nov 2018
Publication statusPublished - 6 Dec 2018


This research received funding from The Netherlands Organisation for Scientific Research in the framework of the Fund New Chemical Innovations (NWO Project Nr. 731.014.209). T.Q.T. thanks the São Paulo Research Foundation (FAPESP Projects Nr. 2016/07787-4 and 2016/ 23165-3) for a postdoctoral grant. S.E.G. also acknowledges FAPESP (Projects Nr. 2008/02677-0 and 2014/50265-3) and the National Council for Scientific and Technological Development (CNPq Project Nr. 308254/2016-3). We also thank Dr. R. Rüger, M.Sc. M. Handzlik, and Dr. S. van Gisbergen for useful discussions.

FundersFunder number
Fund New Chemical Innovations
São Paulo Research Foundation
Fundação de Amparo à Pesquisa do Estado de São Paulo2014/50265-3, 2008/02677-0, 2016/07787-4, 2016/ 23165-3
Nederlandse Organisatie voor Wetenschappelijk Onderzoek731.014.209
Conselho Nacional de Desenvolvimento Científico e Tecnológico308254/2016-3


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