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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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Supplementary files

Article information


Submitted
07 Jan 2013
Accepted
29 Jan 2013
First published
13 Feb 2013

This article is Open Access

Phys. Chem. Chem. Phys., 2013,15, 7028-7031
Article type
Communication

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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