Calculations of the low-lying excited states of the TiO(2) molecule.
We present calculations of the lowest excited electronic states of the TiO(2) 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 (1)B(2) and (1)A(2) states of the molecule. Density functional methods fare better but still show considerable variation amongst functionals. Thus TiO(2) provides a strenuous test for correlated excited state methods.
Department of Chemistry, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, Scotland.
Daniel J
DJ
Taylor
Martin J
MJ
Paterson