Abstract
Canonical SCF orbitals from effective-core-potential and model-potential calculations were used in CISD calculations on electron correlation energies, electron affinities, and ionization energies of fluorine, chlorine, bromine, and iodine. Results obtained with the two different pseudo-potential approaches are very close to one another in spite of richer nodal structure of the model-potential orbitals. Contamination of higher virtual model-potential orbitals by core states was found to lead to anomalous behaviour of correlation energies.
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.