Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory

Niranjan Govind, Marat Valiev, Lasse Jensen, Karol Kowalski

Research output: Contribution to journalArticle

55 Scopus citations

Abstract

We study the low-lying excited states of the zinc porphyrin molecule in aqueous solution using long-range corrected TDDFT. We report results using the CAM-B3LYP and CAM-PBEO functionals and compare them with previously reported excited states based on high-level coupled cluster (CC) methods. The aqueous environment is treated via a QM/MM approach.

Original languageEnglish (US)
Pages (from-to)6041-6043
Number of pages3
JournalJournal of Physical Chemistry A
Volume113
Issue number21
DOIs
StatePublished - May 28 2009

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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