Abstract
We discuss a modular and efficient FORTRAN program which operating on a given linear combination of Slater determinants generates a spin eigenfunction by means of a symmetric, idempotent and hermtitian projection operator. In combination with other modules described in two previous and three further papers it may be used to generate all symmetry eigenfunctions needed in atomic and molecular electronic structure calculations. In particular, first-order and second-order interacting spaces are discussed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.