Application of an approximate density-functional method to sulfur containing compounds

被引：178

作者：

Niehaus, TA

Elstner, M

Frauenheim, T

Suhai, S ^{[1
]}

机构：

[1] Deutsch Krebsforschungszentrum, Abt Mol Biophys, D-69120 Heidelberg, Germany

[2] Univ Gesamthsch Paderborn, Fachbereich Phys, D-33098 Paderborn, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 541卷

关键词：

sulfur containing compounds; density-functional method; SCC-DFTB;

D O I：

10.1016/S0166-1280(00)00762-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present the results of an investigation of sulfur containing compounds using a tight-binding (TB) approach, which is a second-order approximation to density-functional theory (DFT). The performance of the so-called self-consistent charge density-functional based TB (SCC-DFTB) method is analyzed via comparison of the results for several molecular properties with other semi-empirical methods as well as with full DFT calculations. We also examine different conformers of the amino acid cysteine in order to estimate the reliability of our method for large-scale biomolecular systems. We find that SCC-DFTB provides, in general, good agreement with full DFT calculations and a similar deviation from experiment. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：185 / 194

页数：10

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