Gaussian-Type Functions for Polyatomic Systems. II
- 1 February 1969
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 50 (3), 1371-1381
- https://doi.org/10.1063/1.1671200
Abstract
The use of a linear combination of Gaussian‐type orbitals (CGTO), instead of an individual Gaussian‐type orbital (GTO), as a unit of basis functions for large‐scale molecular calculations, is discussed. A systematic construction of the CGTO basis functions is attempted and the results for the atoms from Li through Ar are reported.Keywords
This publication has 6 references indexed in Scilit:
- Molecular IntegralsProgress of Theoretical Physics Supplement, 1967
- Electronic structure of large molecular systemsJournal of Computational Physics, 1966
- Gaussian-Expansion Methods for Molecular IntegralsJournal of the Physics Society Japan, 1966
- Gaussian Expansions of Atomic OrbitalsJournal of the Physics Society Japan, 1966
- Gaussian-Type Functions for Polyatomic Systems. IThe Journal of Chemical Physics, 1965
- Ab Initio Computations in Atoms and MoleculesIBM Journal of Research and Development, 1965