Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water |
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| Authors: | Paul Saxe Henry F. Shaefer Nicholas C. Handy |
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| Affiliation: | Department of Chemistrv and Lawrence Berkeley Laboratory, University of California Berkeley, California 94720, USA;University Chemical Laboratory, Cambridge, UK |
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| Abstract: | Using recently developed theoretical techniques it has been possible to achieve an exact variational solution of the Schrödinger equation within a modest basis set or one-eleltron functions. The full configuration interaction for this system included a total of 256473 1A1 spin-and space-adapted configurations. Comparison with many-body perturbation theory proves to be quite interesting. |
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