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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: DVR1D | ||

Catalogue identifier: ACNC_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, Ro-vibrational, Body-fixed, Discrete varaible Representation, Finite elements, Vectorised. | ||

Classification: 16.3. | ||

Nature of problem:DVR1D calculates the bound vibrational levels of a triatomic system using body-fixed coordinates (either Jacobi or Radau) [1]. | ||

Solution method:The angular coordinate is treated using a discrete variable representation (DVR) based on (associated) Legendre polynomials and the radial coordinates are represented by a basis constructed as a product of either Morse oscillator-like or spherical oscillator functions. Intermediate diagonalisation and truncation is used to construct the final secular problem. For rotationally excited states DVR1D provides data necessary to drive ROTLEV2 [2] or ROTLEVD [3]. | ||

Restrictions:The size of matrix that can practically be diagonalised. DVR1D 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:A user supplied subroutine containing the potential energy as an analytic function (optionally a Legendre polynomial expansion) is a program requirement. | ||

Running time:Case dependent but dominated by matrix diagonalisation. The sample data takes 23 sec for J=0 and 47 sec for J=1 (Coriolis decoupled) on the Convex C3840. | ||

References: | ||

[1] | J. Tennyson and J.R. Henderson, J.Chem.Phys., 1989, 91,3815 | |

[2] | J.R. Henderson and J. Tennyson, this article, second program (ROTLEV2). | |

[3] | J. Tennyson, S. Miller and C.R. Le Sueur, Comp. Phys. Commun., previous article. |

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