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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/4546

Title: Variationally optimized basis orbitals for biological molecules
Authors: Ozaki, T.
Kino, H.
Issue Date: 2004-12-08
Publisher: American Institute of Physics
Magazine name: Journal of Chemical Physics
Volume: 121
Number: 22
Start page: 10879
End page: 10888
DOI: 10.1063/1.1794591
Abstract: Numerical atomic basis orbitals are variationally optimized for biological molecules such as proteins, polysaccharides, and deoxyribonucleic acid within a density functional theory. Based on a statistical treatment of results of a fully variational optimization of basis orbitals ( full optimized basis orbitals) for 43 biological model molecules, simple sets of preoptimized basis orbitals classified under the local chemical environment (simple preoptimized basis orbitals) are constructed for hydrogen, carbon, nitrogen, oxygen, phosphorous, and sulfur atoms, each of which contains double valence plus polarization basis function. For a wide variety of molecules we show that the simple preoptimized orbitals provide well convergent energy and physical quantities comparable to those calculated by the full optimized orbitals, which demonstrates that the simple preoptimized orbitals possess substantial transferability for biological molecules.
Rights: Copyright 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in T. Ozaki and H. Kino, Journal of Chemical Physics, 121(22), 10879-10888 (2004) and may be found at http://link.aip.org/link/?JCPSA6/121/10879/1
URI: http://hdl.handle.net/10119/4546
Material Type: publisher
Appears in Collections:z4-10-1. 雑誌掲載論文 (Journal Articles)

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