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Analytic energy derivatives in relativistic quantum chemistry

Published:2014-02-24 Issue:17 Volume:114 Page:1108-1127
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int. J. Quantum Chem.

Author:

Cheng Lan¹,Stopkowicz Stella²,Gauss Jürgen³

Affiliation:

1. Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry; The University of Texas at Austin; Austin Texas 78712

2. Centre for Theoretical and Computational Chemistry, Department of Chemistry; University of Oslo; N-0315 Oslo Norway

3. Institut für Physikalische Chemie; Universität Mainz; D-55099 Mainz Germany

Funder

Deutsche Forschungsgemeinschaft

Robert A. Welch Foundation

Department of Energy, Office of Basic Energy Sciences

Norwegian Research Council through the CoE Centre for Theoretical and Computational Chemistry (CTCC)

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Reference265 articles.

1. Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: Computational considerations and applications

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