John Anthony Pople, Peter M. W. Gill, Nicholas Charles Handy
Abstract
Abstract It is argued that Kohn‐Sham calculations on open‐shell systems should be spin unrestricted in character. An application to the proton hyperfine constant in the methyl radical is presented. © 1995 John Wiley & Sons, Inc.
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Abstract It is argued that Kohn‐Sham calculations on open‐shell systems should be spin unrestricted in character. An application to the proton hyperfine constant in the methyl radical is presented. © 1995 John Wiley & Sons, Inc.
Key concepts: Open shell, Character (mathematics), Atomic orbital, Kohn–Sham equations, Hyperfine structure, Spin (aerodynamics), Shell (structure), Proton