Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

• Published in: Journal of chemical theory and computation Vol. 16; no. 7; pp. 4416 - 4428
• Main Authors: Zhang, Dayou, Truhlar, Donald G
• Format: Journal Article
• Language: English
• Published: Washington American Chemical Society 14.07.2020
• Subjects: Accuracy; Basis sets; Benchmarks; Chemical calculations; Coordination compounds; Density functional theory; Electron correlation; Energy; Functionals; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Iron chlorides; Magnetic properties; Mathematical analysis; Polarization (spin alignment); Quantum Electronic Structure; Quantum mechanics; Splitting; Transition metal compounds; Wave functions

Accurately predicting the spin splitting energy of chemical species is important for understanding their reactivity and magnetic properties, but it is very challenging, especially for molecules containing transition metals. One impediment to progress is the scarcity of accurate benchmark data. Here...