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Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations

✍ Scribed by Simon B. Andrews; Neil A. Burton; Ian H. Hillier; Janusz M. Holender; Michael J. Gillan

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 393 KB
Volume: 261
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00989-x

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✦ Synopsis

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 accuracy of large Gaussian basis calculations for non-periodic systems with a competitive compute time.

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