American Chemical Society
ct9b00387_si_001.pdf (182.69 kB)

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

Download (182.69 kB)
journal contribution
posted on 2019-12-03, 12:38 authored by Xianghai Sheng, Lee M. Thompson, Hrant P. 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.