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Evaluation of the LCAO Hartree—Fock—Slater method: Applications to transition-metal complexes

✍ Scribed by E. J. Baerends; P. Ros


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
944 KB
Volume
14
Category
Article
ISSN
0020-7608

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Density functional theory/Hartree-Fock hybrid methods have been applied to the cationic methylene complexes MCH~of the first-row transition metals (M = Sc-Cu). A comparison of the computed results with earlier high-level ab initio MO calculations and experimental data is presented in order to assess