Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H2O in a double-zeta basis |
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| Authors: | Franklin B Brown Isaiah Shavitt Ron Shepard |
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| Institution: | Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA;Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA |
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| Abstract: | Multiconfiguration SCF and multireference CI calculations have been performed for the H2O molecule in a double-zeta basis for four symmetric geometries, for comparison with full CI results. Unlike single-reference results, the energy errors are almost independent of geometry, allowing unbiased treatments of potential energy surfaces. |
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