Abstract
Specific features of an SGGA-based multireference direct CI program working in large internal spaces are discussed. In particular, advantages resulting from the explicit separation of the orbital and the spin spaces are explored. Concepts allowing for the efficient creation of a flexible and symmetry-adapted CI basis, for the high-speed generation of the coupling coefficients and for structuring a simple permutation driven algorithm to handle the orbital space are briefly discussed.
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.
