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

Kulkarni, Anant D. ; Ganesh, V. ; Gadre, Shridhar R. (2004) Many-body interaction analysis: algorithm development and application to large molecular clusters The Journal of Chemical Physics, 121 (11). pp. 5043-5050. ISSN 0021-9606

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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)/MÃ 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 insignificant higher-body combinations, leads to a more efficient performance (speed-up up to 2) compared to the conventional procedure. MBAC approach has been tested out on several large-sized weakly bound molecular clusters such as (H2O)n, n = 8, 12, 16, 20 and hydrated clusters of amides and aldehydes. The MBAC results indicate that the amides interact more strongly with water than aldehydes in these clusters. It also reconfirms minimization of the basis set superposition error for large cluster on using superior quality basis set. In case of larger weakly bound clusters, the contributions higher than four body are found to be repulsive in nature and smaller in magnitude. The reason for this may be attributed to the increased random orientations of the interacting molecules separated from each other by large distances.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Many-body Problems; Molecular Clusters; Perturbation Theory; Density Functional Theory; Matrix Algebra; Molecular Orientation; Intermolecular Mechanics; Water; Organic Compounds; HF Calculations
ID Code:86945
Deposited On:14 Mar 2012 08:01
Last Modified:14 Mar 2012 08:01

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