Abstract
The NO+MO/HF theory has been previously proposed to determine the nuclear and electronic wave functions in the ground state without the Born–Oppenheimer approximation. In this study, we apply the configuration interaction method with single particle excitation operators to the NO+MO/HF wave function. This method, named NO+MO/CIS method, gives not only the electronic excited state but also the vibrational excited state. Numerical applications of the NO+MO/CIS method to H 2, D 2, T 2, and H 3 + molecules are performed and confirm its accuracy and feasibility.
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