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Manuscript Title: TRIATOM, SELECT and ROTLEV: for the calculation of the ro-vibrational
levels of triatomic molecules. | ||

Authors: J. Tennyson | ||

Program title: ROTLEV | ||

Catalogue identifier: AALQ_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 42(1986)257 | ||

Programming language: Fortran. | ||

Computer: CRAY-1. | ||

Peripherals: disc. | ||

Keywords: Molecular physics, Vibration, Rotationally excited State, Coriolis coupling, Secondary variational Method. | ||

Classification: 16.3. | ||

Subprograms used: | ||

Cat
Id | Title | Reference |

AALO_v1_0 | TRIATOM | CPC 42(1986)257 |

Nature of problem:ROTLEV performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system, especially those with large total angular momentum, using the generalised body- fixed coordinates developed by Sutcliffe and Tennyson. | ||

Solution method:A basis is constructed from Coriolis decoupled solutions of the problem. The resulting sparse secular matrix is then diagonalised to give the solutions. | ||

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

Unusual features:Most of the data input is read in directly from TRIATOM. | ||

Running time:Case dependent. A problem with 902 basis functions takes 20 seconds on the CRAY-1. |

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