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Lan Cheng, Stella Stopkowicz and Jürgen Gauss Analytic energy derivatives in relativistic quantum chemistry International Journal of Quantum Chemistry 114

Version of Record online: 24 FEB 2014 | DOI: 10.1002/qua.24636

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The current status of analytic-derivative theory in relativistic quantum chemistry for the efficient calculation of properties (geometries, electrical properties, etc.) is reviewed with a special emphasis on cost-effective schemes such as direct perturbation theory, spin-free four-component approaches, and exact two-component (X2C) theory.

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