DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules
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Abstract
The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy, and where necessary, dipole surfaces must be provided. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian, offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs use...
Title of program: DIPOLE3
Catalogue Id: ADAN_v1_0
Nature of problem
DIPOLE3 calculates dipole transition intensities between previously calculated wavefunction for both rotational and ro-vibrational transitions [1].
Versions of this program held in the CPC repository in Mendeley Data
adan_v1_0; DIPOLE3; 10.1016/0010-4655(94)00139-S
adan_v2_0; DIPOLE3; 10.1016/j.cpc.2003.10.003
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2020-01-02
