Pulay, Peter and Fogarasi, Géza and Pang, Frank and Boggs, James E.
(1979)
*Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives.*
Journal of the American Chemical Society, 101 (10).
pp. 2550-2560.
ISSN 0002-7863 (print), 1520-5126 (online)

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## Abstract

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives is described. A new basis set, denoted 4-21, is presented for first-row atoms. It is nearly equivalent to the 4-31G set but requires less computational effort. Completely optimized Hartree-Fock geometries of 18 molecules are compared using several basis sets, with and without polarization functions. The question of the best representation of molecular force fields is discussed, and a set of standardized internal coordinates is suggested for future work. Quadratic and the most important cubic force constants and dipole moment derivatives of first-row hydrides are calculated using the 4-21 basis set, and the results are compared with those from other basis sets, including near-Hartree-Fock ones. Force-field calculations on larger molecules with the 4-21 basis are summarized. A general formulation of the rotational correction to dipole moment derivatives is given.

Item Type: | Article |
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Subjects: | Q Science / természettudomány > QD Chemistry / kémia |

Depositing User: | Erika Bilicsi |

Date Deposited: | 18 Sep 2012 13:36 |

Last Modified: | 18 Sep 2012 13:36 |

URI: | http://real.mtak.hu/id/eprint/3010 |

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