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Comparison of the Transition Dipole Moments Calculated by TDDFT with High Level Wave Function Theory.

A new interesting article has been published in J Chem Theory Comput. 2018 Oct 9;14(10):5303-5309. doi: 10.1021/acs.jctc.8b00335. Epub 2018 Sep 10. and titled:

Comparison of the Transition Dipole Moments Calculated by TDDFT with High Level Wave Function Theory.

Authors of this article are:
Robinson D1.

A summary of the article is shown below:
Time dependent density functional theory (TDDFT) is widely used to simulate the excited states of organic and inorganic molecules. We calculate the transition dipole moments (TDM) for a selection of commonly employed exchange-correlation functionals for a test set of 15 molecules and compare them with both linear response CC3 and ADC(3) calculated TDMs, which we use as a benchmark. Contemporary range-separated hybrid functionals perform the best for both direction and magnitude, while “pure” local functionals should be employed with caution.

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