Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model To Improve Density Functional Calculations.

Sheng, Xianghai; Thompson, Lee M; Hratchian, Hrant P

Sheng, Xianghai; Thompson, Lee M; Hratchian, Hrant P.

Afiliación

Sheng X; Department of Chemistry and Chemical Biology & Center for Chemical Computation and Theory , University of California , Merced , California 95343 , United States.
Thompson LM; Department of Chemistry and Chemical Biology & Center for Chemical Computation and Theory , University of California , Merced , California 95343 , United States.
Hratchian HP; Department of Chemistry , University of Louisville , Louisville , Kentucky 40292 , United States.

J Chem Theory Comput ; 16(1): 154-163, 2020 Jan 14.

Article en En | MEDLINE | ID: mdl-31743016

RESUMEN

This work evaluates the quality of exchange coupling constant and spin crossover gap calculations using density functional theory corrected by the approximate projection model. Results show that improvements using the approximate projection model range from modest to significant. This study demonstrates that, at least for the class of systems examined here, spin projection generally improves the quality of density functional theory calculations of J-coupling constants and spin crossover gaps. Furthermore, it is shown that spin projection can be important for both geometry optimization and energy evaluations. The approximate projection model provides an affordable and practical approach for effectively correcting spin-contamination errors in such calculations.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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