### Abstract

Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H_{2} and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.

Original language | English (US) |
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Article number | 174101 |

Journal | The Journal of Chemical Physics |

Volume | 144 |

Issue number | 17 |

DOIs | |

State | Published - May 7 2016 |

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### ASJC Scopus subject areas

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

### Cite this

**Algorithms for calculating mass-velocity and Darwin relativistic corrections with n -electron explicitly correlated Gaussians with shifted centers.** / Stanke, Monika; Palikot, Ewa; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 144, no. 17, 174101. https://doi.org/10.1063/1.4947553

}

TY - JOUR

T1 - Algorithms for calculating mass-velocity and Darwin relativistic corrections with n -electron explicitly correlated Gaussians with shifted centers

AU - Stanke, Monika

AU - Palikot, Ewa

AU - Adamowicz, Ludwik

PY - 2016/5/7

Y1 - 2016/5/7

N2 - Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.

AB - Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.

UR - http://www.scopus.com/inward/record.url?scp=84968779707&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84968779707&partnerID=8YFLogxK

U2 - 10.1063/1.4947553

DO - 10.1063/1.4947553

M3 - Article

AN - SCOPUS:84968779707

VL - 144

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 17

M1 - 174101

ER -