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Improving the Accuracy of Density-Functional Theory Calculation: The Statistical Correction Approach

✍ Scribed by Wang, XiuJung; Wong, LaiHo; Hu, LiHong; Chan, ChakYu; Su, Zhongmin; Chen, GuanHua


Book ID
126072901
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
348 KB
Volume
108
Category
Article
ISSN
1089-5639

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The theory for the calculation of magnetisabilities using current density functional theory, which follows from the original theory of Vignale, Rasolt and Geldart, has been implemented. We present an initial application of this theory to the set of small molecules HZ, HF, Nz. CO, H20, and NH3.