Chem-Bio Informatics Journal
Online ISSN : 1347-0442
Print ISSN : 1347-6297
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Random matrix theory for an inter-fragment interaction energy matrix in fragment molecular orbital method
Masanori Yamanaka
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2018 Volume 18 Pages 123-153

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Abstract

The statistical properties of the inter-fragment interaction energy matrix of the fragment molecular orbital method are analyzed using the random matrix theory. The eigenvalue and eigenvector distributions, the inverse participation ratio, and the unfolded eigenvalue statistics are compared with the corresponding random matrix ensemble. Cluster analysis of the fragments with strong correlations is presented using the inverse participation ratio of the random matrix theory.

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