Effective core potential parameters for first- and second-row atoms

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Abstract
An improved effective core potential (ECP) technique is described and used to give ECP parameters for the atoms of the first two rows of the periodic table. A given basis set is parametrized which allows for a direct comparison with all-electron calculations. Extensive test calculations on first- and second-row molecules using the ECP have been performed, giving excellent agreement with the all-electron results at the SCF, CASSCF, and CI levels of treatment. Correlating and diffuse functions may be added without modifying the ECP parameters. The present ECP descriptions result in CPU time reductions of the order of 50% in addition to reduced disk storage.