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


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