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Manuscript Title: DVR1D: programs for mixed pointwise/basis set calculation of ro-
vibrational spectra. | ||

Authors: J.R. Henderson, J. Tennyson | ||

Program title: ROTLEV2 | ||

Catalogue identifier: ACND_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 75(1993)365 | ||

Programming language: Fortran. | ||

Computer: Convex C3840. | ||

Operating system: BSD UNIX. | ||

Word size: 32 | ||

Peripherals: disc. | ||

Keywords: Molecular physics, Vibration, Rotationally excited State, Discrete varaible Representation, Sparse matrix, Vectorised, Coriolis coupling, Secondary variational Method. | ||

Classification: 16.3. | ||

Subprograms used: | ||

Cat
Id | Title | Reference |

ACNC_v1_0 | DVR1D | CPC 75(1993)365 |

Nature of problem:ROTLEV2 performs the second step in a two-step variational calculation for the bound ro-vibrational levels of an AB2 molecule using Radau coordinates [1]. | ||

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

Restrictions:The time taken to transform the required matrix elements. | ||

Unusual features:Most data is read directly from DVR1D [2]. | ||

Running time:Highly case dependent. The sample data takes 873 sec on the Convex C3840. | ||

References: | ||

[1] | J. Tennyson and B.T. Sutcliffe, Intern. J. Quantum Chem., 1992,42, 941. | |

[2] | J.R. Henderson and J. Tennyson, first program, this article. |

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