Gaussian Correlation Functions: Two-Electron Systems
- 1 September 1964
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 41 (5) , 1407-1413
- https://doi.org/10.1063/1.1726081
Abstract
The correlated molecular orbital method is applied to the He isoelectronic sequence and H2 using a Gaussian basis set to explore the possible use of Gaussian basis function in wavefunctions containing explicit electron correlation for larger systems. The wavefunctions are analyzed in terms of the change in the electron‐pair distribution and a comparison of the Coulomb holes is made for the atomic cases. The dependence of the correlation improvement on the accuracy of the orbital functions is discussed. General formulas for Gaussian correlation integrals also are included.Keywords
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