Issue 19, 2013
From the journal:

Physical Chemistry Chemical Physics

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

Lars Goerigk,‡*a   Amir Karton,‡§*ab   Jan M. L. Martin*c  and  Leo Radom*ab  

* Corresponding authors

a School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia
E-mail: lars.goerigk@chem.usyd.edu.au, radom@chem.usyd.edu.au
Fax: +61 2-9351-3329
Tel: +61 2-9351-2733

b ARC Centre of Excellence for Free Radical Chemistry and Biotechnology,

c Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, TX 76201, USA

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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Article information

DOI
https://doi.org/10.1039/C3CP00057E
Article type
Communication
Submitted
07 Jan 2013
Accepted
29 Jan 2013
First published
13 Feb 2013
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2013,15, 7028-7031

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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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