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Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study

Hanson-Heine, Magnus W. D.


Magnus W. D. Hanson-Heine


Hybrid thermally-assisted-occupation density functional theory is used to examine the effects of static electron correlation on the prediction of a benchmark set of experimentally observed molecular vibrational frequencies. The B3LYP and B97-1 thermally-assisted-occupation measure of static electron correlation is important for describing the vibrations of many of the molecules that make up several popular test sets of experimental data. Shifts are seen for known multireference systems and for many molecules containing atoms from the second row of the periodic table of elements. Several molecules only show significant shifts in select vibrational modes, and significant improvements are seen for the prediction of hydrogen stretching frequencies throughout the test set.


Hanson-Heine, M. W. D. (2022). Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study. Journal of Physical Chemistry A, 126(40), 7273-7282.

Journal Article Type Article
Acceptance Date Sep 20, 2022
Online Publication Date Sep 27, 2022
Publication Date Oct 13, 2022
Deposit Date Nov 30, 2022
Publicly Available Date Nov 30, 2022
Journal Journal of Physical Chemistry A
Print ISSN 1089-5639
Electronic ISSN 1520-5215
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 126
Issue 40
Pages 7273-7282
Keywords Physical and Theoretical Chemistry
Public URL
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