### Abstract

Gaussian-3 total energies has been approximated using single-point Hartree-Fock-self-consistent field (HF-SCF) total energies plus the correlation energy corrections calculated from the HF-SCF partial atomic charges according to the rapid estimation of correlation energy from partial charges (RECEP) method (Chem. Phys. Lett. 1999, 307, 469). Sixty-five closed-shell neutral molecules (composed of H, C, N, O, and F atoms) of the G2/97 thermochemistry database were used to obtain the fitted RECEP atomic correlation parameters. Four different mathematical definitions of partial charges were used to calculate the molecular correlation energies. The best results were obtained using the natural population analysis, although the other three are also recommended for use. The overall root-mean-square deviation of the RECEP-3 total energies from Gaussian-3 total energies for the 65 energies is 1.76 kcal/mol (the average absolute deviation is 1.43 kcal/ mol). The root-mean-square deviation of fitted RECEP-3 enthalpies of formation from experimental enthalpies of formation for the 65 molecules is 2.17 kcal/mol (the average absolute deviation is 1.75 kcal/mol). The current fitted parameters of the RECEP method are recommended to estimate total correlation energies of closed-shell ground-state neutral molecules at stationary points of the potential-energy surface.

Original language | English |
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Pages (from-to) | 1926-1933 |

Number of pages | 8 |

Journal | Journal of Physical Chemistry A |

Volume | 105 |

Issue number | 10 |

Publication status | Published - 2001 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

**Reproducing Gaussian-3 total energy using fitted atomic correlation parameters for the rapid estimation of correlation energy from partial charges method and hartree-fock results.** / Kristyán, S.; Ruzsinszky, Adrienn; Csonka, G.

Research output: Contribution to journal › Article

*Journal of Physical Chemistry A*, vol. 105, no. 10, pp. 1926-1933.

}

TY - JOUR

T1 - Reproducing Gaussian-3 total energy using fitted atomic correlation parameters for the rapid estimation of correlation energy from partial charges method and hartree-fock results

AU - Kristyán, S.

AU - Ruzsinszky, Adrienn

AU - Csonka, G.

PY - 2001

Y1 - 2001

N2 - Gaussian-3 total energies has been approximated using single-point Hartree-Fock-self-consistent field (HF-SCF) total energies plus the correlation energy corrections calculated from the HF-SCF partial atomic charges according to the rapid estimation of correlation energy from partial charges (RECEP) method (Chem. Phys. Lett. 1999, 307, 469). Sixty-five closed-shell neutral molecules (composed of H, C, N, O, and F atoms) of the G2/97 thermochemistry database were used to obtain the fitted RECEP atomic correlation parameters. Four different mathematical definitions of partial charges were used to calculate the molecular correlation energies. The best results were obtained using the natural population analysis, although the other three are also recommended for use. The overall root-mean-square deviation of the RECEP-3 total energies from Gaussian-3 total energies for the 65 energies is 1.76 kcal/mol (the average absolute deviation is 1.43 kcal/ mol). The root-mean-square deviation of fitted RECEP-3 enthalpies of formation from experimental enthalpies of formation for the 65 molecules is 2.17 kcal/mol (the average absolute deviation is 1.75 kcal/mol). The current fitted parameters of the RECEP method are recommended to estimate total correlation energies of closed-shell ground-state neutral molecules at stationary points of the potential-energy surface.

AB - Gaussian-3 total energies has been approximated using single-point Hartree-Fock-self-consistent field (HF-SCF) total energies plus the correlation energy corrections calculated from the HF-SCF partial atomic charges according to the rapid estimation of correlation energy from partial charges (RECEP) method (Chem. Phys. Lett. 1999, 307, 469). Sixty-five closed-shell neutral molecules (composed of H, C, N, O, and F atoms) of the G2/97 thermochemistry database were used to obtain the fitted RECEP atomic correlation parameters. Four different mathematical definitions of partial charges were used to calculate the molecular correlation energies. The best results were obtained using the natural population analysis, although the other three are also recommended for use. The overall root-mean-square deviation of the RECEP-3 total energies from Gaussian-3 total energies for the 65 energies is 1.76 kcal/mol (the average absolute deviation is 1.43 kcal/ mol). The root-mean-square deviation of fitted RECEP-3 enthalpies of formation from experimental enthalpies of formation for the 65 molecules is 2.17 kcal/mol (the average absolute deviation is 1.75 kcal/mol). The current fitted parameters of the RECEP method are recommended to estimate total correlation energies of closed-shell ground-state neutral molecules at stationary points of the potential-energy surface.

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M3 - Article

VL - 105

SP - 1926

EP - 1933

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 10

ER -