Duo: A general program for calculating spectra of diatomic molecules

Published: 1 May 2016| Version 1 | DOI: 10.17632/wtrhr5j39j.1
Sergei N. Yurchenko, Lorenzo Lodi, Jonathan Tennyson, Andrey V. Stolyarov


Abstract Duo is a general, user-friendly program for computing rotational, rovibrational and rovibronic spectra of diatomic molecules. Duo solves the Schrödinger equation for the motion of the nuclei not only for the simple case of uncoupled, isolated electronic states (typical for the ground state of closed-shell diatomics) but also for the general case of an arbitrary number and type of couplings between electronic states (typical for open-shell diatomics and excited states). Possible couplings incl... Title of program: DUO Catalogue Id: AEZJ_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data AEZJ_v1_0; DUO; 10.1016/j.cpc.2015.12.021 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics, Computational Method