Robinson, D ORCID: https://orcid.org/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 |
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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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