About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
The Journal of Chemical Physics
Paper
On the use of corresponding orbitals in the calculation of nonorthogonal transition moments
Abstract
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.