### Abstract

Three different series of Gaussian basis sets of different dimensions were optimized for the fluorine atom. The basis sets were chosen from a series of function spaces of increasing dimension and each set was subsequently optimized by the method of conjugate gradients. The interdependence of optimum s and p type basis functions and the effects of cross representations were analyzed. The relation between the optima of different basis spaces and the predictability of optimum basis sets were investigated. The ratios of the orbital exponents showed systematic variations when the dimension of the basis space was extended.

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

Pages (from-to) | 632-637 |

Number of pages | 6 |

Journal | The Journal of Chemical Physics |

Volume | 64 |

Issue number | 2 |

Publication status | Published - 1976 |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of Chemical Physics*,

*64*(2), 632-637.

**The interdependence and optimization of Gaussian function representations for the fluorine atom.** / Kari, Roy E.; Mezey, Paul G.; Csizmadia, I.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 64, no. 2, pp. 632-637.

}

TY - JOUR

T1 - The interdependence and optimization of Gaussian function representations for the fluorine atom

AU - Kari, Roy E.

AU - Mezey, Paul G.

AU - Csizmadia, I.

PY - 1976

Y1 - 1976

N2 - Three different series of Gaussian basis sets of different dimensions were optimized for the fluorine atom. The basis sets were chosen from a series of function spaces of increasing dimension and each set was subsequently optimized by the method of conjugate gradients. The interdependence of optimum s and p type basis functions and the effects of cross representations were analyzed. The relation between the optima of different basis spaces and the predictability of optimum basis sets were investigated. The ratios of the orbital exponents showed systematic variations when the dimension of the basis space was extended.

AB - Three different series of Gaussian basis sets of different dimensions were optimized for the fluorine atom. The basis sets were chosen from a series of function spaces of increasing dimension and each set was subsequently optimized by the method of conjugate gradients. The interdependence of optimum s and p type basis functions and the effects of cross representations were analyzed. The relation between the optima of different basis spaces and the predictability of optimum basis sets were investigated. The ratios of the orbital exponents showed systematic variations when the dimension of the basis space was extended.

UR - http://www.scopus.com/inward/record.url?scp=36749120304&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36749120304&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:36749120304

VL - 64

SP - 632

EP - 637

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -