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Manuscript Title: DVR3D: for the fully pointwise calculation of ro-vibrational spectra
of triatomic molecules. | ||

Authors: J. Tennyson, J.R. Henderson, N.G. Fulton | ||

Program title: ROTLEV3 | ||

Catalogue identifier: ADAL_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 86(1995)175 | ||

Programming language: Fortran. | ||

Computer: CONVEX C3800. | ||

Operating system: UNIX. | ||

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

Classification: 16.3. | ||

Subprograms used: | ||

Cat
Id | Title | Reference |

ACNE_v2_0 | DVR3DRJ | CPC 86(1995)175 |

Nature of problem:ROTLEV3 performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system represented in either Jacobi or unsymmetrised Radau coordinates [1]. | ||

Solution method:A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJ [2]. The angular coordinate is transformed back to a basis set representation [3]. The sparse Hamiltonian matrix can be diagonalised iteratively or in core. | ||

Restrictions:The size of matrix that can practically be diagonalised. ROTLEV3 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 DVR3DRJ [2]. ROTLEV3 can provide data to drive DIPOLE3 [4]. | ||

Running time:Case dependent. The sample data takes 44 sec for a J=1 calculation on the Convex C3800. | ||

References: | ||

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

[2] | J. Tennyson, J.R. Henderson and N.G. Fulton, first program, this article (DVR3DRJ). | |

[3] | J. Tennyson, J. Chem. Phys. 98(1993)9658. | |

[4] | J. Tennyson, J.R. Henderson and N.G. Fulton, fourth program, this article (DIPOLE3). |

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