Comparison of the transition dipole moments calculated by TDDFT with high level wavefunction theory

Robinson, D. ORCID: 0000-0003-2760-7163, 2018. Comparison of the transition dipole moments calculated by TDDFT with high level wavefunction theory. Journal of Chemical Theory and Computation. ISSN 1549-9618

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Abstract

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 EOM-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 hybrids should be employed with caution.

Item Type:	Journal article
Publication Title:	Journal of Chemical Theory and Computation
Creators:	Robinson, D.
Publisher:	American Chemical Society
Date:	1 August 2018
ISSN:	1549-9618
Identifiers:	Number Type 10.1021/acs.jctc.8b00335 DOI
Divisions:	Schools > School of Science and Technology
Record created by:	Linda Sullivan
Date Added:	02 Aug 2018 10:59
Last Modified:	01 Aug 2019 03:00
URI:	https://irep.ntu.ac.uk/id/eprint/34227

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