TY - JOUR
T1 - Multireference Møller-Plesset perturbation treatment for valence and Rydberg excited states of benzene
AU - Hirao, K.
AU - Nakano, H.
AU - Hashimoto, T.
N1 - Funding Information:
The present research is supported in part by a Grant-in-Aid for Scientific Research on Priority Area 'Theory of Chemical Reactions' from the Ministry of Education, Science and Culture. The authors also thank the Sumitomo Foundation for partial financial support for the project. The CASSCF wavefunctions were calculated with the HONDO8 program \[23\].
PY - 1995/3/31
Y1 - 1995/3/31
N2 - State-specific multireference Møller-Plesset perturbation theory has been applied to the study of valence and Rydberg excitation energies of benzene. The results compare well with experiment. The calculated valence π-π* excitation energies (experimental values in parentheses) are 1B2u, 4.77 (4.90), 1B1u, 6.98 (6.20), 1E1u, 6.98 (6.94) and 1E2g, 7.88 (7.80) eV. Results of similar accuracy are obtained for the valence triplet excited states. The Rydberg excitation energies are also predicted with an accuracy of 0.18 eV or better.
AB - State-specific multireference Møller-Plesset perturbation theory has been applied to the study of valence and Rydberg excitation energies of benzene. The results compare well with experiment. The calculated valence π-π* excitation energies (experimental values in parentheses) are 1B2u, 4.77 (4.90), 1B1u, 6.98 (6.20), 1E1u, 6.98 (6.94) and 1E2g, 7.88 (7.80) eV. Results of similar accuracy are obtained for the valence triplet excited states. The Rydberg excitation energies are also predicted with an accuracy of 0.18 eV or better.
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U2 - 10.1016/0009-2614(95)00160-6
DO - 10.1016/0009-2614(95)00160-6
M3 - Article
AN - SCOPUS:0001517535
SN - 0009-2614
VL - 235
SP - 430
EP - 435
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -