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Overlap integrals perturbative evaluation

By ab initio we refer to quantum chemical methods in which all the integrals of the theory, be it variational or perturbative, are exactly evaluated. The level of theory then refers to the type of theory employed. Common levels of theory would include Hartree-Fock, or molecular orbital theory, configuration interaction (Cl) theory, perturbation theory (PT), coupled-cluster theory (CC, or coupled-perturbed many-electron theory, CPMET), etc. - We will use the word model to designate approximations to the Hamiltonian. For example, the zero differential overlap models can be applied at any level of theory. The distinction between semiempirical and ab initio quantum chemistry is often not clean. Basis sets, for example, are empirical in nature, as are effective core potentials. The search for basis set parameters is not usually considered to render a model empirical, whereas the search for parameters in effective core potentials is so considered. [Pg.313]


See other pages where Overlap integrals perturbative evaluation is mentioned: [Pg.159]    [Pg.202]    [Pg.42]    [Pg.60]    [Pg.83]    [Pg.37]    [Pg.27]    [Pg.35]    [Pg.288]    [Pg.178]    [Pg.1075]    [Pg.1075]    [Pg.51]   
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