TY - JOUR
T1 - Theoretical study of valence and Rydberg excited states of benzene revisited
AU - Hashimoto, Tomohiro
AU - Nakano, Haruyuki
AU - Hirao, Kimihiko
N1 - Funding Information:
The present research was supported in part by a grant-in-aid from the Ministry of Education, Science, Sports, and Culture. The computations were carried out on an IBM SP2 system at the Intelligent Modeling Laboratory (IML) of the University of Tokyo. The CASSCF reference wavefunctions were obtained using a MOLPRO program [21] . The perturbation calculations were performed with an MR2D program [22] .
PY - 1998/9/28
Y1 - 1998/9/28
N2 - The multireference Møller-Plesset perturbation (MRMP) theory with complete active space self-consistent field (CASSCF) reference functions is applied to the study of the singlet and triplet valence π-π* excited states and Rydberg excited states of benzene in the ultraviolet region. The overall accuracy of MRMP is surprisingly high. The average deviations of the excitation energies from the available experimental values are 0.1 eV for the valence excited states and 0.15 eV for the Rydberg states. A comparison is made with recent results of single reference-based methods. It is concluded that MRMP is able to describe satisfactorily excited states with a double excitation character, while single reference-based methods are not.
AB - The multireference Møller-Plesset perturbation (MRMP) theory with complete active space self-consistent field (CASSCF) reference functions is applied to the study of the singlet and triplet valence π-π* excited states and Rydberg excited states of benzene in the ultraviolet region. The overall accuracy of MRMP is surprisingly high. The average deviations of the excitation energies from the available experimental values are 0.1 eV for the valence excited states and 0.15 eV for the Rydberg states. A comparison is made with recent results of single reference-based methods. It is concluded that MRMP is able to describe satisfactorily excited states with a double excitation character, while single reference-based methods are not.
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U2 - 10.1016/S0166-1280(98)00156-0
DO - 10.1016/S0166-1280(98)00156-0
M3 - Article
AN - SCOPUS:0002251320
SN - 2210-271X
VL - 451
SP - 25
EP - 33
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
IS - 1-2
ER -