Calculations of the low-lying excited states of the TiO2 molecule

Daniel J. Taylor, Martin J. Paterson

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Abstract

We present calculations of the lowest excited electronic states of the TiO2 molecule. These are computed using several correlated wavefunction response based methods, as well as time-dependent density functional response theory using a range of functionals. Surprisingly lower cost wavefunction based methods, in particular the second-order CC2 and CIS(D) methods, completely fail to describe the lowest 1B2 and 1A2 states of the molecule. Density functional methods fare better but still show considerable variation amongst functionals. Thus TiO2 provides a strenuous test for correlated excited state methods. © 2010 American Institute of Physics.

Original languageEnglish
Article number204302
Number of pages4
JournalJournal of Chemical Physics
Volume133
Issue number20
DOIs
Publication statusPublished - 28 Nov 2010

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