Abstract
Two nonrelativistic Born-Oppenheimer potential energy surfaces of distinct space-spin symmetry intersect on a surface of dimension N-1 where N is the number of internal nuclear degrees of freedom. Characterization of this entire surface can be quite costly. An algorithm, employing multiconfiguration self-consistent-field (MCSCF)/configuration interaction (CI) wave functions and analytic gradient techniques, is presented which avoids the determination of the full N-I dimensional surface, while directly locating portions of the crossing surface that are energetically important
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
