Abstract
The self-consistent electron pairs (SCEP) method is an efficient iterative scheme for the calculation of correlated molecular wavefuctions. Previous formulations of SCEP were restricted to closed shell reference states, but presented here is an extended SCEP theory for correlating open shell electrons with parallel spins, such as in triplet and quartet states. This demonstrates the applicability of SCEP to a larger class of molecular systems with the same computational efficiency as with closed shell systems.
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.
