Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

- KL Bak
- A. Halkier ,
- P Jorgensen
- Jeppe Olsen
- T. Helgaker ,
- W. Klopper

- Aarhus University Press
- Aarhus University School of Engineering - Uddannelse, Hangøvej
- Department of Chemistry

In standard ab initio molecular quantum-mechanical calculations it is difficult, if at all possible, to calculate fundamental chemical properties like atomisation energies and reaction enthalpies to the chemical accuracy of 1 kcal/mol approximate to 4 M/mol. The principal obstacle is the presence of the Coulomb hole in the electronic wave function, whose description converges slowly with the size of the basis set. From a systematic sequence of basis-set calculations, we demonstrate that physically motivated extrapolations can be used to accelerate the basis-set convergence significantly and that, for highly correlated wave functions, chemical accuracy is obtained even with medium-sized basis sets when the extrapolation is used. (C) 2001 Elsevier Science B.V. All rights reserved.

Original language | English |
---|---|

Journal | Journal of Molecular Structure: THEOCHEM |

Volume | 567 |

Pages (from-to) | 375-384 |

Number of pages | 10 |

ISSN | 0166-1280 |

Publication status | Published - 13 Jun 2001 |

- molecular electronic structure, basis-set extrapolation, chemical accuracy, atomisation energies, reaction enthalpies, BASIS-SET CONVERGENCE, GAUSSIAN-BASIS SETS, PLESSET PERTURBATION-THEORY, TOTAL ATOMIZATION ENERGIES, ELECTRONIC-STRUCTURE, CONFIGURATION-INTERACTION, CORRELATED CALCULATIONS, WAVE-FUNCTIONS, STANDARD, HYDROGEN

See relations at Aarhus University Citationformats

ID: 110781655

89622 / i31