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Relativistic well-tempered gaussian basis sets |
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| Authors: | Osamu Matsuoka and Sigeru Huzinaga |
| Institution: | a Department of Physics, The University of Electro-Communications, Chofit, Tokyo 182, Japan b Department of Chemistry, The University of Alberta, Edmonton, Alberta, Canada T6G 2G2 |
| Abstract: | The effectiveness of well-tempered Gaussian basis sets has been tested for the atoms He-Ar, Ag, and Xe. It has been found that orbital exponents optimized through the well-tempered scheme for non-relativistic atoms can be carried over to relativistic calculations to produce wavefunctions close to the relativistic Hartree-Fock limit. |
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