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

revised on 18.11.2019, 01:50 and posted on 27.11.2019, 06:29 by Xianghai Sheng, Lee Thompson, Hrant Hratchian
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.


MRI Acquisition: Multi-Environment Research Computer for Exploration and Discovery (MERCED) Cluster

Directorate for Computer & Information Science & Engineering

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ACS-PRF No. 56806-DNI6

Hellman Fellows Fund


Email Address of Submitting Author


University of California, Merced



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest.

Version Notes

This version reflects edits made prior to re-submission to the Journal of Chemical Theory and Computation.