Post Dirac-Fock-Methods - Properties

Post Dirac-Hartree-Fock Methods - Properties 

Laboratoire de Chimie Quantique, 4 Rue Blaise Pascal, F-67000 Strasbourg, France 

A standard quantum chemical calculation, relativistic or not, typically calculates stationary states of a molecule at 0 K in vacuum. Focus is generally on electronic states in that the Bom-Oppenheimer approximation is invoked, whereby the nuclei are fixed in space and treated as sources of electrostatic potentials. In reality a molecule is subject to a variety of environments and thereby interactions and nuclei move and may possess spin. Attention is usually limited to electromagnetic interactions, but there are cases where one wishes to go beyond this model (see Chapter Nine). The additional degrees of freedom present in the more realistic models can be treated in a perturbational manner which 

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Saue, T. Post Dirac-Fock-methods-properties. In Schwerdtfeger, P. (ed.) Relativistic Electronic Structure Theory, Part I, pp. 332-397. Elsevier, Amsterdam (2002)... 

Saue, T. (2002). Post Dirac-Fock-methods - Properties. In P. Schwerdtfeger (Ed.)> Relativistic electronic structure theory. Part 1. Fundamentals (p. 332). Amsterdam Elsevier. 

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