Journal
CHEMICAL PHYSICS
Volume 395, Issue -, Pages 2-15Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2011.06.032
Keywords
Relativistic electronic-structure theory; Electron correlation; Wave-function theory
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Recent developments in molecular relativistic electronic-structure theory are reviewed, with a particular emphasis on post-Hartree-Fock electron correlation methodology. The approaches discussed encompass methods devised for the treatment of small molecules, such as four-component coupled cluster of general excitation rank, ranging to two-component methods based on perturbation theory which are applicable to larger molecules. A critique of the merits and shortcomings of the available methodology is put forward, including a comparison where appropriate. (C) 2011 Elsevier B.V. All rights reserved.
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