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Issue 19, 2013
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Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

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Abstract

High-level quantum chemical calculations have been carried out for biologically-relevant conformers of tetrapeptides. Our results indicate potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size. Efficient alternatives are discussed.

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

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Publication details

The article was received on 07 Jan 2013, accepted on 29 Jan 2013 and first published on 13 Feb 2013


Article type: Communication
DOI: 10.1039/C3CP00057E
Citation: Phys. Chem. Chem. Phys., 2013,15, 7028-7031
  • Open access: Creative Commons BY-NC license
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    Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

    L. Goerigk, A. Karton, J. M. L. Martin and L. Radom, Phys. Chem. Chem. Phys., 2013, 15, 7028
    DOI: 10.1039/C3CP00057E

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