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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 method:
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.

Restrictions:
The current version is restricted to bound states of the system.

Unusual features:
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.

Running time:
Case dependent. The test runs provided take seconds or a few minutes on a normal PC.