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Manuscript Title: TRIATOM: for the calculation of ro-vibrational spectra of triatomic
molecules. | ||

Authors: J. Tennyson, S. Miller, C.R. Le Sueur | ||

Program title: ROTLEVD | ||

Catalogue identifier: ABJY_v2_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 75(1993)339 | ||

Programming language: Fortran. | ||

Computer: Convex C3840. | ||

Operating system: BSD UNIX. | ||

Word size: 32 | ||

Peripherals: disc. | ||

Keywords: Molecular physics, Vibrations, Rotationally excited State, Coriolis coupling, Secondary variational Method, Sparse matrix, Vectorised. | ||

Classification: 16.3. | ||

Subprograms used: | ||

Cat
Id | Title | Reference |

ABJW_v2_0 | TRIATOM | CPC 75(1993)339 |

ACNC_v1_0 | DVR1D | CPC 75(1993)339 |

Nature of problem:ROTLEVD performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system [1]. | ||

Solution method:A basis is constructed from the solutions, optionally energy ordered [2], of the Coriolis decoupled problem. The resulting sparse matrix is then diagonalised to give the solutions. | ||

Restrictions:The size of matrix that can practically be diagonalised. ROTLEVD dimensions arrays dynamically at execution time and in the present version the total space available is a single parameter which can be reset as required. | ||

Unusual features:Most data is read directly from TRIATOM [3] or DVR1D [4]. ROTLEVD can provide data to drive DIPOLE [5]. | ||

Running time:Case dependent. The sample data takes 171 sec for a J=1 calculation on the Convex C3840. | ||

References: | ||

[1] | J. Tennyson and B.T. Sutcliffe, Mol. Phys. 58(1986)1067. | |

[2] | B.T. Sutcliffe, J. Tennyson, S. Miller, Comp.Phys.Comm. 51(1988)73. | |

[3] | J. Tennyson, S. Miller, C.R. Le Sueur, this article, first program (TRIATOM). | |

[4] | J.R. Henderson and J. Tennyson, Comp. Phys. Commun., (following article). | |

[5] | J. Tennyson, S. Miller, C.R. Le Sueur, this article, fourth program (DIPOLE). |

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