Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aezj_v1_0.tar.gz(6805 Kbytes)|
|Manuscript Title: DUO: a general program for calculating spectra of diatomic molecules|
|Authors: Sergei N. Yurchenko, Lorenzo Lodi, Jonathan Tennyson, Andrey V. Stolyarov|
|Program title: DUO|
|Catalogue identifier: AEZJ_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 202(2016)262|
|Programming language: Fortran 2003.|
|Computer: Any personal computer.|
|Operating system: Linux, Windows, Mac OS.|
|Has the code been vectorised or parallelized?: Parallelized|
|RAM: Case dependent, typically < 10 MB|
|Keywords: Diatomics, Spectroscopy, One-dimensional Schrödinger equation, Excited electronic states, Intramolecular perturbation, Coupled-channel radial equations, Transition probabilities, Intensities.|
|Classification: 4.3, 4.9, 16.2, 16.3.|
Nature of problem:
Solving the Schrödinger equation for the nuclear motion of a diatomic molecule with an arbitrary number and type of couplings between electronic states.
Solution of the uncoupled problem first, then basis set truncation and solution of the coupled problem. A line list can be computed if a dipole moment function is provided. The potential energy and other curves can be empirically refined by fitting to experimental energies or frequencies, when provided.
The current version is restricted to bound states of the system.
User supplied curves for all objects (potential energies, spin-orbit and other couplings, dipole moment etc) as analytic functions or on a grid is a program requirement.
Case dependent. The test runs provided take seconds or a few minutes on a normal PC.
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