Abstract
Contracted [5s3p] and [5s4p] Gaussian basis sets for the first-row atoms are derived from the (10s6p) primitive basis sets of Huzinaga. Contracted [2s] and [3s] sets for the hydrogen atom obtained from primitive sets ranging in size from (4s) to (6s) are also examined. Calculations on the water and nitrogen molecules indicate that such basis sets when augmented with suitable polarization functions should yield wavefunctions near the Hartree–Fock limit.
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.