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

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 demonstr...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2020-01, Vol.16 (1), p.154-163
Main Authors: Sheng, Xianghai, Thompson, Lee M, Hratchian, Hrant P
Format: Article
Language:English
Subjects:
Constants
Coupling
Density functional theory
Evaluation
Exchanging
Optimization
Projection model
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Summary: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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.9b00387