Abstract
Gaussian expansions of ground-state Hartree—Fock solutions for the first-row atoms are determined by a self-consistent-field minimization of atomic energies. Wavefunctions are constructed from a basis set designed primarily for use in molecular calculations which consists only of functions of the form exp(—ar2). Angular dependence is achieved by defining origins for the basis functions at points in space determined in part by the symmetry of the orbital to be expanded. A use of atomic information in molecular problems is discussed in a SCF treatment of the ethylene molecule.
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.
