A series of calculations was carried out on LiH using Gaussian-type functions (GTF) to approximate the Hartree-Fock (HF) molecular orbitals in an LCAO expansion. Scaled orbital exponents on Li and optimized exponents on H were used. The calculated values approached the Hartree-Fock limit asymptotically very well. These encouraging results certainly justify the recent use of GTF's on small organic molecules.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry