On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide

Szarecka, A., Day, G., Grout, P.J. and Wilson, S. (1998) On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide. Advances in Quantum Chemistry, 32, 93-107. (doi:10.1016/S0065-3276(08)60408-6).

Record type: Article

Abstract

Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-C bond has been considered as a factor determining the structure of the hydrogen bond and stabilization of the conformer. Energy calculations include full geometiy optimization using both the restricted matrix Hartree-Fock model and second-order many-body perturbation theory with a number of commonly used basis sets. The basis sets employed ranged from the minimal STO-3G set to ‘split-valence’ sets up to 6-31 G. The effects of polarization functions were also studied. The results display a strong basis set dependence

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