Can TDDFT Describe Excited Electronic States of Naphthol Photoacids? A Closer Look with EOM-CCSD

Atanu Acharya, Subhajyoti Chaudhuri, Victor S. Batista

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

The 1Lb and 1La 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 1La and 1Lb 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.

Original languageEnglish (US)
Pages (from-to)867-876
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume14
Issue number2
DOIs
StatePublished - Feb 13 2018
Externally publishedYes

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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