The use of broken-symmetry electronic structure methods is required in order to obtain correct behavior of electronically strained open-shell systems, such as transition states, biradicals, and transition metals. This approach often has issues with spin contamination, which can lead to significant errors in predicted energies, geometries, and properties. Approximate projection schemes are able to correct for spin contamination and can often yield improved results. To fully make use of these methods and to carry out exploration of the potential energy surface, it is desirable to develop an efficient second energy derivative theory. In this paper, we formulate the analytical second derivatives for the Yamaguchi approximate projection scheme, building on recent work that has yielded an efficient implementation of the analytical first derivatives.
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7 February 2015
Research Article|
February 05 2015
Second derivatives for approximate spin projection methods
Lee M. Thompson;
Lee M. Thompson
Chemistry and Chemical Biology,
University of California
, Merced, California 95343, USA
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Hrant P. Hratchian
Hrant P. Hratchian
a)
Chemistry and Chemical Biology,
University of California
, Merced, California 95343, USA
Search for other works by this author on:
a)
Electronic mail: hhratchian@ucmerced.edu
J. Chem. Phys. 142, 054106 (2015)
Article history
Received:
November 27 2014
Accepted:
January 16 2015
Citation
Lee M. Thompson, Hrant P. Hratchian; Second derivatives for approximate spin projection methods. J. Chem. Phys. 7 February 2015; 142 (5): 054106. https://doi.org/10.1063/1.4907269
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