### Abstract

A connection is ahown to exist between the eigenvalues of the matrix R^{T}WR and the dispersion of calculated force constants. Either of these quantities can be used in automatically modifying the force field correction vector in order to improve convergence in least-squares calculations.

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

Pages (from-to) | 300-301 |

Number of pages | 2 |

Journal | Spectrochimica Acta Part A: Molecular Spectroscopy |

Volume | 24 |

Issue number | 3 |

Publication status | Published - Mar 1968 |

### ASJC Scopus subject areas

- Engineering(all)

### Cite this

*Spectrochimica Acta Part A: Molecular Spectroscopy*,

*24*(3), 300-301.

**Improving convergence in force field calculations.** / Nemes, L.

Research output: Contribution to journal › Article

*Spectrochimica Acta Part A: Molecular Spectroscopy*, vol. 24, no. 3, pp. 300-301.

}

TY - JOUR

T1 - Improving convergence in force field calculations

AU - Nemes, L.

PY - 1968/3

Y1 - 1968/3

N2 - A connection is ahown to exist between the eigenvalues of the matrix RTWR and the dispersion of calculated force constants. Either of these quantities can be used in automatically modifying the force field correction vector in order to improve convergence in least-squares calculations.

AB - A connection is ahown to exist between the eigenvalues of the matrix RTWR and the dispersion of calculated force constants. Either of these quantities can be used in automatically modifying the force field correction vector in order to improve convergence in least-squares calculations.

UR - http://www.scopus.com/inward/record.url?scp=49949129109&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=49949129109&partnerID=8YFLogxK

M3 - Article

VL - 24

SP - 300

EP - 301

JO - Spectrochimica Acta - Part A Molecular Spectroscopy

JF - Spectrochimica Acta - Part A Molecular Spectroscopy

SN - 0584-8539

IS - 3

ER -