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Fuzzy fragment selection strategies, basis set dependence and HF–DFT comparisons in the applications of the ADMA method of macromolecular quantum chemistry
Author(s) -
Szekeres Zsolt,
Exner Thomas,
Mezey Paul G.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20616
Subject(s) - density matrix , quantum chemistry , basis (linear algebra) , chemistry , macromolecule , basis set , quantum , fragment (logic) , selection (genetic algorithm) , molecule , set (abstract data type) , matrix (chemical analysis) , statistical physics , computational chemistry , density functional theory , algorithm , mathematics , quantum mechanics , physics , computer science , organic chemistry , artificial intelligence , biochemistry , supramolecular chemistry , geometry , chromatography , programming language
The Adjustable Density Matrix Assembler (ADMA) method is examined in this paper. This method approximates (first order) density matrices by taking only those interactions into account which are present between fragments separated by a preset distance parameter ( d ). The accuracy of this approximation is tested using different basis sets, distance parameters and exchange‐correlation functionals. As an illustration of the applications of the method, the electron density of the hemoglobin molecule is presented in its oxy, deoxy and carbon‐monoxy form. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005