Titlebook: Methods of Electronic Structure Theory; Henry F. Schaefer Book 1977 Springer Science+Business Media New York 1977 Atom.Configuration Inter

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對待

Gaussian Basis Sets for Molecular Calculations,ithout exception the molecular electronic wave functions will be expanded in some convenient, but physically motivated, set of one-electron functions. Since the computational effort strongly depends on the number of expansion functions (see, e.g., the following chapters), the set of functions must b

Euthyroid

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傳授知識

,The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree—Fock Wave Folves two electrons (one with each spin) in each orbital Φ. with the total wave function antisymmetrized in order to satisfy the Pauli principle . Here . is the antisymmetrizer or determinant operator* and α and β are the usual spin functions. In Eq. (1) as elsewhere, we arrange products of spatial

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The Direct Configuration Interaction Method from Molecular Integrals,f the configuration interaction (CI) method. This method is probably one of the most encouraging for general studies of molecular systems in their ground and excited states, and also for studies of energy surfaces for chemical reactions.

Cocker

A New Method for Determining Configuration Interaction Wave Functions for the Electronic States of d configuration interaction (CI), uses expansion techniques for correcting the SCF wave function .., . The correction functions, or configurations, .. are usually linear combinations of Slater determinants.