Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 19, Pages 7028-7031Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp00057e
Keywords
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Funding
- German Academy of Sciences Leopoldina'' Fellowship Programme [LPDS 2011-11]
- Australian Research Council
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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.
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