Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

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This article discusses potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size.

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4 p.

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Goerigk, Lars; Karton, Amir; Martin, Jan M.L. & Radom, Leo January 29, 2013.

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This article discusses potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size.

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4 p.

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  • Physical Chemistry Chemical Physics, 2013. London, UK: Royal Society of Chemistry

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  • Publication Title: Physical Chemistry Chemical Physics
  • Volume: 15
  • Pages: 4

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  • January 29, 2013

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  • Aug. 31, 2016, 10:05 a.m.

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Goerigk, Lars; Karton, Amir; Martin, Jan M.L. & Radom, Leo. Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution, article, January 29, 2013; London, UK. (digital.library.unt.edu/ark:/67531/metadc862719/: accessed September 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.