Journal of Chemical Physics, Vol.105, No.14, 5915-5926, 1996
Accurate Quantum-Chemical Calculations - The Use of Gaussian-Type Geminal Functions in the Treatment of Electron Correlation
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.
Keywords:MOLECULAR CORRELATION ENERGIES;SET CORRELATION ENERGIES;2ND-ORDER CORRELATION ENERGIES;PLESSET MP2-R12 CALCULATIONS;TOTAL ATOMIZATION ENERGIES;CORRELATION CUSP;WAVE-FUNCTIONS;PERTURBATION TREATMENT;HARMONIC FREQUENCIES;2ND-ROW COMPOUNDS