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Local spin-density functional theory applications

Guo, Y., Whitehead, M. A. (1989). Application of generalized exchange local-spin-density-functional theory electronegativity, hardness, ionization potential, and electron afSnity. Phys. Rev. A 39,2317-2323. [Pg.490]

Benchmark Studies on Small Molecules Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Conformational Analysis 3 Coupled-cluster Theory Density Functional Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Density Functional Theory Applications to Transition Metal Problems G2 Theory Heats of Formation Integrals of Electron Repulsion Localized MO SCF Methods M0ller-Plesset Perturbation Theory Spin Contamination Spin-coupled Theory. [Pg.2299]


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See also in sourсe #XX -- [ Pg.229 ]




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