The Journal of Chemical Physics

On the use of corresponding orbitals in the calculation of nonorthogonal transition moments

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Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O 2+ and OF are also presented. © 1981 American Institute of Physics.