### Abstract

Variational calculations utilizing the analytic gradient of explicitly correlated Gaussian molecular integrals are presented for the ground state of the hydrogen molecule. Preliminary results serve to motivate the need for general formulas for analytic first derivatives of molecular integrals involving multicenter, explicitly correlated Gaussian geminals with respect to Gaussian exponents and coordinates of the orbital centers. Explicit formulas for analytic first derivatives of Gaussian functions containing correlation factors of the form exp(-βr_{ii}^{2}) are derived and discussed.

Original language | English (US) |
---|---|

Pages (from-to) | 991-999 |

Number of pages | 9 |

Journal | International Journal of Quantum Chemistry |

Volume | 63 |

Issue number | 5 |

State | Published - 1997 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*International Journal of Quantum Chemistry*,

*63*(5), 991-999.

**Analytic first derivatives for explicitly correlated, multicenter, Gaussian geminals.** / Gilmore, D. W.; Kozlowski, P. M.; Kinghorn, D. B.; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*International Journal of Quantum Chemistry*, vol. 63, no. 5, pp. 991-999.

}

TY - JOUR

T1 - Analytic first derivatives for explicitly correlated, multicenter, Gaussian geminals

AU - Gilmore, D. W.

AU - Kozlowski, P. M.

AU - Kinghorn, D. B.

AU - Adamowicz, Ludwik

PY - 1997

Y1 - 1997

N2 - Variational calculations utilizing the analytic gradient of explicitly correlated Gaussian molecular integrals are presented for the ground state of the hydrogen molecule. Preliminary results serve to motivate the need for general formulas for analytic first derivatives of molecular integrals involving multicenter, explicitly correlated Gaussian geminals with respect to Gaussian exponents and coordinates of the orbital centers. Explicit formulas for analytic first derivatives of Gaussian functions containing correlation factors of the form exp(-βrii2) are derived and discussed.

AB - Variational calculations utilizing the analytic gradient of explicitly correlated Gaussian molecular integrals are presented for the ground state of the hydrogen molecule. Preliminary results serve to motivate the need for general formulas for analytic first derivatives of molecular integrals involving multicenter, explicitly correlated Gaussian geminals with respect to Gaussian exponents and coordinates of the orbital centers. Explicit formulas for analytic first derivatives of Gaussian functions containing correlation factors of the form exp(-βrii2) are derived and discussed.

UR - http://www.scopus.com/inward/record.url?scp=0001506650&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001506650&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001506650

VL - 63

SP - 991

EP - 999

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 5

ER -