Molecular electronic structure calculati
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Simon B. Andrews; Neil A. Burton; Ian H. Hillier; Janusz M. Holender; Michael J.
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Article
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1996
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Elsevier Science
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English
β 393 KB
A study is presented comparing molecular structures using plane wave pseudopotential and conventional Gaussian basis density functional methods. The relative accuracy of the two methods is discussed for a range of small molecules. The results show that the plane wave method can reproduce the accurac