Electron correlation in molecules

A. R. Leach, Molecular Modelling Principles and Applications Longman, Essex (1996). P. Fulde, Electron Correlations in Molecules and Solids Third Enlarged Edition Springer,... 

S. Wilson, Electron Correlation in Molecules Clarendon, Oxford (1984). 

Wilson, S. [1984] Electron Correlation in Molecules, Clarendon Press, Oxford. 

Fulde, P. (1995) Electron Correlations in Molecules and Solids, Springer-Verlag, Berlin. 

M. Urban, I. Cemusak, V. Kello and J. Noga Electron Correlation in Molecules., in S. Wilson (ed.) Methodsin Computational Chemistry, Vol 1., PlenumPress,NewYork,p. 117 (1987). 

R. J. Bartlett, Many-body perturbation theory and coupled cluster theory for electron correlation in molecules. Ann. Rev. Phys. Chem. 32, 359 (1981). 

P. Knowles, M. Schiitz, H.J. Werner, Ab initio Methods for Electron Correlation in Molecules in Modern Methods and Algorithms of Quantum Chemistry, Edited by Grotendorst, John von Neumann, Institute for computing, NIC series 88, 69 (2002). J.F. McCann Thesis, Queen s University Belfast (1984). 

The concomitant advances in theoretical methodologies and algorithms have also played a vital role in increasing computational capabilities for theoretical thermochemistry. These advances include (1) new methods for accurate treatment of electron correlation in molecules and atoms such as coupled cluster and quadratic configuration interaction methods, (2) new basis sets such as the correlation consistent basis sets, and (3) development of model chemistry ... 

General Remarks.—In this final section, some other aspects of the many-body perturbation theory of molecules are briefly reviewed. The final comments address the general properties which we believe methods for treating electron correlation in molecules must possess. 

M. Urban, I. Cernusak, V. Kello, and J. Noga, ifi Electron Correlation in Atoms and Molecules, Vol. 1 of Methods in Computational Chemistry, S. Wilson, Ed., Plenum Press, New York, 1987, pp. 117-250. Electron Correlation in Molecules. 

Multireference Formalisms. - Whilst the generalization of MPn theory1111 -and, in particular, because of its efficiency, MP2 theory -is obviously an important requirement if many-body perturbation theory is to be applied to bond breaking processes, radicals, excited states and the like where a multireference formalism is mandated, a robust theory that be applied routinely to a wide range of problems has been elusive for over 25 years (see, for example, the discussion of the problems associated with multireference perturbation theory in my monograph53 Electron correlation in molecules published in 1984). 

Turning from the jellium model to electron correlation in molecules, it is worth noting here that Klein and March [51] have reopened the long-standing question of the relation between first- and second-order density matrices in relation to the approximation of perfect pairing and natural orbitals. Using per-... 

March NH (1997) Electron correlation in molecules and condensed phases. Plenum, New York... 

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