### Abstract

Previous attempts to the resummation of divergent power series by means of analytic continuation are improved applying the Cauchy integral formula for complex functions. The idea is tested on divergent Møller-Plesset perturbation expansions of the electron correlation energy. In particular, the potential curve of the LiH molecule is computed from single reference MPn results which are divergent for bond distances larger than 3.6 Å. Preliminary results for the Hartree-Fock molecule are also tabulated.

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

Article number | 031101 |

Journal | Journal of Chemical Physics |

Volume | 150 |

Issue number | 3 |

DOIs | |

Publication status | Published - jan. 21 2019 |

### Fingerprint

### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

### Cite this

*Journal of Chemical Physics*,

*150*(3), [031101]. https://doi.org/10.1063/1.5083191

**Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series.** / Mihálka, Zsuzsanna; Szabados, A.; Surján, Péter R.

Research output: Article

*Journal of Chemical Physics*, vol. 150, no. 3, 031101. https://doi.org/10.1063/1.5083191

}

TY - JOUR

T1 - Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series

AU - Mihálka, Zsuzsanna

AU - Szabados, A.

AU - Surján, Péter R.

PY - 2019/1/21

Y1 - 2019/1/21

N2 - Previous attempts to the resummation of divergent power series by means of analytic continuation are improved applying the Cauchy integral formula for complex functions. The idea is tested on divergent Møller-Plesset perturbation expansions of the electron correlation energy. In particular, the potential curve of the LiH molecule is computed from single reference MPn results which are divergent for bond distances larger than 3.6 Å. Preliminary results for the Hartree-Fock molecule are also tabulated.

AB - Previous attempts to the resummation of divergent power series by means of analytic continuation are improved applying the Cauchy integral formula for complex functions. The idea is tested on divergent Møller-Plesset perturbation expansions of the electron correlation energy. In particular, the potential curve of the LiH molecule is computed from single reference MPn results which are divergent for bond distances larger than 3.6 Å. Preliminary results for the Hartree-Fock molecule are also tabulated.

UR - http://www.scopus.com/inward/record.url?scp=85060152757&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85060152757&partnerID=8YFLogxK

U2 - 10.1063/1.5083191

DO - 10.1063/1.5083191

M3 - Article

VL - 150

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 3

M1 - 031101

ER -