Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acnf_v1_0.gz(24 Kbytes)|
|Manuscript Title: DVR3D: programs for fully pointwise calculation of vibrational spectra.|
|Authors: J.R. Henderson, C.R. Le Sueur, J. Tennyson|
|Program title: DIPJ0DVR|
|Catalogue identifier: ACNF_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 75(1993)379|
|Programming language: Fortran.|
|Computer: Convex C3840.|
|Operating system: BSD UNIX.|
|Word size: 32|
|Keywords: Molecular physics, Vibrational, Band intensities, Discrete variable Representation, Vectorised.|
Nature of problem:
DIPJ0DVR calculates the vibrational band intensities between eigenstates calculated using the DVR method.
The amplitudes of the eigenstates at the DVR points are read in. The value of the dipole components are then calculated at these points and transformed into components along the Eckart axes . The vibrational band intensity is the sum of the products of the dipole and the eigenstate amplitudes at all these points.
The number of transitions to be calculated. DIPJ0DVR allocates arrays dynamically at execution time and in the present version the total space available is a single parameter which can be reset as required.
Most data is read directly from DVR3D . A user supplied subroutine providing the dipole at any configuration space is a program requirement.
7 seconds to run test data on Convex C3840.
|||C.R. Le Sueur, J. Tennyson, S. Miller and B.T. Sutcliffe, Molec. Phys., 1992, 76 1147.|
|||J.R. Henderson, C.R. Le Sueur and J. Tennyson, this article, first program (DVR3D).|
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