4.7 Article

A new generation of effective core potentials from correlated and spin-orbit calculations: Selected heavy elements

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Article Chemistry, Physical

A new generation of effective core potentials from correlated and spin-orbit calculations: Selected heavy elements

Guangming Wang et al.

Summary: This study introduces new correlation consistent effective core potentials (ccECPs) for several elements, which provide a significant increase in accuracy for valence-only calculations. The importance of the AREP part in determining the overall quality of the ECP is confirmed.

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