Methods for improving spin densities obt
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A.T. Amos; D.R. Beck; I.L. Cooper
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Article
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1978
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Elsevier Science
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English
β 310 KB
Various methods are suggested for improving the spin densities obtained from unrestricted Hartree-Fock wavefunctions. One is purely empirical and is easy to apply; the others are non-empirical and, while rather more difficult to apply, nevertheless require relatively little computation.