CONFIGURATION INTERACTION CALCULATIONS FOR THE WATER MOLECULE
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Publisher:Ohio State University
Ab initio SCF and CI calculations have been performed on the ground state of the water molecule near its experimental equilibrium geometry, using extensive CGTO and STO basis sets.The effect of variations in the type and size of the basis set (up to near the Hartree-Fock limit) on the SGF and CI energies have been examined. The CI calculations included all doubly-excited configurations (over 4000 configurations for the biggest basis containing 39 Slater functions) .The effect of adding selected higher-excitation configurations has been studied. A number of one-electron properties have been calculated for each wave function
Author Institution: Department of Chemistry, The Ohio State University
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