摘要: Atomic and molecular electronic structure calculations are most frequently performed by employing basis set expansion techniques; that is, invoking the algebraic approximation (for recent reviews see Refs. 1 2). In which go beyond an independent electron or orbital model take account of correlation effects, it is necessary to perform, either explicitly implicitly, a transformation. Specifically, carry out transformation integrals involving components Schrodinger operator over chosen functions, usually exponential-type functions Gaussian-type orbitals resulting from calculation, self-consistent-field calculation.
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