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Phys Chem Chem Phys. 2013 May 21;15(19):7028-31. doi: 10.1039/c3cp00057e.

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

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1
School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia. lars.goerigk@chem.usyd.edu.au

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.

PMID:
23403537
DOI:
10.1039/c3cp00057e
[Indexed for MEDLINE]
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