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Many-body interaction analysis: Algorithm development and application to large molecular clusters

Kulkarni, Anant D.; Ganesh, V.; Gadre, Shridhar R.

Description

A completely automated algorithm for performing many-body interaction energy analysis of clusters (MBAC) [M. J. Elrodt and R. J. Saykally, Chem. Rev. 94, 1975 (1994); S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996)] at restricted Hartree-Fock (RHF)/MA Plesset 2nd order perturbation theory (MP2)/density functional theory (DFT) level of theory is reported. Use of superior guess density matrices (DM's) for smaller fragments generated from DM of the parent system and elimination of energetically...[Show more]

CollectionsANU Research Publications
Date published: 2004-09-15
Type: Journal article
URI: http://hdl.handle.net/1885/17074
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1780156

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