### Abstract

An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated Gaussians is developed and implemented. The algorithm includes formulas for the first derivatives of the Hamiltonian and overlap matrix elements determined with respect to the Gaussian nonlinear exponential parameters. The derivatives are used to form the energy gradient which is employed in the variational energy minimization. The algorithm is tested in the calculations of the two lowest D states of the lithium and beryllium atoms. For the lowest D state of Li the present result is lower than the best previously reported result.

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

Article number | 044120 |

Journal | Journal of Chemical Physics |

Volume | 134 |

Issue number | 4 |

DOIs | |

Publication status | Published - Jan 28 2011 |

Externally published | Yes |

### Fingerprint

### ASJC Scopus subject areas

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

### Cite this

*Journal of Chemical Physics*,

*134*(4), [044120]. https://doi.org/10.1063/1.3523348

**An algorithm for calculating atomic D states with explicitly correlated Gaussian functions.** / Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 134, no. 4, 044120. https://doi.org/10.1063/1.3523348

}

TY - JOUR

T1 - An algorithm for calculating atomic D states with explicitly correlated Gaussian functions

AU - Sharkey, Keeper L.

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

PY - 2011/1/28

Y1 - 2011/1/28

N2 - An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated Gaussians is developed and implemented. The algorithm includes formulas for the first derivatives of the Hamiltonian and overlap matrix elements determined with respect to the Gaussian nonlinear exponential parameters. The derivatives are used to form the energy gradient which is employed in the variational energy minimization. The algorithm is tested in the calculations of the two lowest D states of the lithium and beryllium atoms. For the lowest D state of Li the present result is lower than the best previously reported result.

AB - An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated Gaussians is developed and implemented. The algorithm includes formulas for the first derivatives of the Hamiltonian and overlap matrix elements determined with respect to the Gaussian nonlinear exponential parameters. The derivatives are used to form the energy gradient which is employed in the variational energy minimization. The algorithm is tested in the calculations of the two lowest D states of the lithium and beryllium atoms. For the lowest D state of Li the present result is lower than the best previously reported result.

UR - http://www.scopus.com/inward/record.url?scp=79551609095&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79551609095&partnerID=8YFLogxK

U2 - 10.1063/1.3523348

DO - 10.1063/1.3523348

M3 - Article

VL - 134

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

M1 - 044120

ER -