Programs in Physics & Physical Chemistry
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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_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 75(1993)365|
|Programming language: Fortran.|
|Computer: Convex C3840.|
|Operating system: BSD UNIX.|
|Word size: 32|
|Keywords: Molecular physics, Vibration, Ro-vibrational, Body-fixed, Discrete varaible Representation, Finite elements, Vectorised.|
Nature of problem:
DVR1D calculates the bound vibrational levels of a triatomic system using body-fixed coordinates (either Jacobi or Radau) .
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  or ROTLEVD .
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.
A user supplied subroutine containing the potential energy as an analytic function (optionally a Legendre polynomial expansion) is a program requirement.
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.
|||J. Tennyson and J.R. Henderson, J.Chem.Phys., 1989, 91,3815|
|||J.R. Henderson and J. Tennyson, this article, second program (ROTLEV2).|
|||J. Tennyson, S. Miller and C.R. Le Sueur, Comp. Phys. Commun., previous article.|
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