Exchange coupling behavior of cyano-bridged binuclear Fe(iii)–Ni(ii) complexes: a density functional theory combined with broken-symmetry approach

2005 ◽  
Vol 29 (10) ◽  
pp. 1285 ◽  
Author(s):  
Yi-Quan Zhang ◽  
Cheng-Lin Luo ◽  
Zhi Yu
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Broken Symmetry ◽  
Functional Theory ◽  
Symmetry Approach ◽  
Coupling Behavior ◽  
Broken Symmetry Approach

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

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Crossover ◽  
Coupling Constants ◽  
Spin Projection ◽  
Coupling Constant ◽  
Projection Model ◽  
Functional Theory

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 Project model provides an affordable and practical approach for effectively correcting spin-contamination errors in molecular exchange coupling constant and spin crossover gap calculations.

scholarly journals Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition

2014 ◽  
Vol 10 (9) ◽  
pp. 3871-3884 ◽  
Author(s):  
Patrick G. Blachly ◽  
Gregory M. Sandala ◽  
Debra Ann Giammona ◽  
Tiqing Liu ◽  
Donald Bashford ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Broken Symmetry ◽  
Functional Theory
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