A cluster expansion theory with multireference functions using the unitary ansatz |
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| Authors: | Kiyoshi Tanaka Hidemi Terashima |
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| Institution: | Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060, Japan |
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| Abstract: | A cluster expansion theory with multireference functions is developed. The method is applied to the ground state of H2, the lowest two 1∑+ states of LiH, and the lowest three 1A1 states of H2O. Well-balanced potential curves are obtained for H2 and LiH. Excitation energies are in good agreement with experiment. |
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