Accurate quantum-chemical calculations: The use of Gaussian-type geminal functions in the treatment of electron correlation

Persson, B. Joakim; Taylor, Peter R.
October 1996
Journal of Chemical Physics;10/8/1996, Vol. 105 Issue 14, p5915
Academic Journal
We investigate augmenting conventional Gaussian-type one-electron orbital basis sets with two-electron functions that have a Gaussian dependence on the interelectronic distance. We observe substantial improvements in calculated correlation energies for helium and neon atoms and for the water molecule. A feature of our approach is that there is no nonlinear optimization of the two-electron basis function parameters at all. © 1996 American Institute of Physics.


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