Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 14, Issue 2, Pages 867-876Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b01101
Keywords
-
Funding
- NSF Grant [CHE-1465108]
- Extreme Science and Engineering Discovery Environment (XSEDE) [TG-CHE170024]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1465108] Funding Source: National Science Foundation
Ask authors/readers for more resources
The L-1(b) and L-1(a) excited states of naphthols are characterized by using time-dependent density functional theory (TDDFT), configuration interaction with singles (CIS), and equation-of-motion coupled cluster singles and doubles (EOM-CCSD) methods. TDDFT fails dramatically at predicting the energy and ordering of the L-1(a) and L-1(b) excited states as observed experimentally, while EOM-CCSD accurately predicts the excited states as characterized by natural transition orbital analysis. The limitations of TDDFT are attributed to the absence of correlation from doubly excited configurations as well as the inconsistent description of excited electronic states of naphthol photoacids revealed by excitation analysis based on the one electron transition density matrix.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available