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Small peptides are model molecules for the amino acid residues that are theconstituents of proteins. In any bottom-up approach to understand theproperties of these macromolecules essential in the functioning of every livingbeing, to correctly describe the conformational behaviour of small peptidesconstitutes an unavoidable first step. In this work, we present an study ofseveral potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2.The PESs are calculated using the B3LYP density-functional theory (DFT) method,with Dunning's basis sets cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, aug-cc-pVTZ, andcc-pVQZ. These calculations, whose cost amounts to approximately 10 years ofcomputer time, allow us to study the basis set convergence of the B3LYP methodfor this model peptide. Also, we compare the B3LYP PESs to a previouscomputation at the MP2/6-311++G(2df,2pd) level, in order to assess theiraccuracy with respect to a higher level reference. All data sets have beenanalyzed according to a general framework which can be extended to othercomplex problems and which captures the nearness concept in the space of modelchemistries (MCs).

Efficient model chemistries for peptides. II. Basis set convergence in the B3LYP method