Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide

Abstract

Correlated ab initio calculations on large systems, such as the popular MP2 (or RI-MP2) method, suffer from the intramolecular basis set superposition error (BSSE). This error is typically manifested in molecules with folded structures, characterized by intramolecular dispersion interactions. It can dramatically affect the energy differences between various… (More)
DOI: 10.1002/jcc.20841

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Cite this paper

@article{Valds2008EvaluationOT, title={Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide}, author={Hayd{\'e}e Vald{\'e}s and Vojtech Klus{\'a}k and Michal Piton{\'a}k and Otto Exner and Ivo Star{\'y} and Pavel Hobza and Lubom{\'i}r Rul{\'i}sek}, journal={Journal of computational chemistry}, year={2008}, volume={29 6}, pages={861-70} }