Ab initio quality properties for macromolecules using the ADMA approach

被引:99
作者
Exner, TE
Mezey, PG [1 ]
机构
[1] Mem Univ Newfoundland, Dept Chem, Canada Res Chair Sci Modeling & Simulat, St John, NF A1B 3X5, Canada
[2] Univ Konstanz, Fachbereich Chem, D-78457 Constance, Germany
[3] Mem Univ Newfoundland, Dept Phys & Phys Oceanog, St John, NF A1B 3X5, Canada
[4] Eotvos Lorand Univ, Dept Organ Chem, H-1117 Budapest, Hungary
关键词
ab initio quality macromolecular properties; additive fuzzy density fragmentation (AFDF); Hartree-Fock energy; electrostatic potential; dipole moments; partial charges;
D O I
10.1002/jcc.10340
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We describe new developments of an earlier linear scaling algorithm for ob initio quality macromolecular property calculations based on the adjustable density matrix assembler (ADMA) approach. In this approach, a large molecule is divided into fuzzy fragments, for which quantum chemical calculations can easily be done using moderate-size "parent molecules" that contain all the local interactions within a selected distance. If greater accuracy is required, a larger distance is chosen. With the present extension of this approximation, properties of the large molecules, like the electron density, the electrostatic potential, dipole moments, partial charges, and the Hartree-Fock energy are calculated. The accuracy of the method is demonstrated with test cases of medium size by comparing the ADMA results with direct quantum chemical calculations. (C) 2003 Wiley Periodicals, Inc.
引用
收藏
页码:1980 / 1986
页数:7
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