ASCL.net

Astrophysics Source Code Library

Making codes discoverable since 1999

ASCL Code Record

[ascl:1605.014] DUO: Spectra of diatomic molecules

Duo computes rotational, rovibrational and rovibronic spectra of diatomic molecules. The software, written in Fortran 2003, solves the Schrödinger equation for the motion of the nuclei for the simple case of uncoupled, isolated electronic states and also for the general case of an arbitrary number and type of couplings between electronic states. Possible couplings include spin–orbit, angular momenta, spin-rotational and spin–spin. Introducing the relevant couplings using so-called Born–Oppenheimer breakdown curves can correct non-adiabatic effects.

Code site:
http://cpc.cs.qub.ac.uk/summaries/AEZJ_v1_0.html
Appears in:
http://adsabs.harvard.edu/abs/2016CoPhC.202..262Y
Bibcode:
2016ascl.soft05014Y

ascl:1605.014
Add this shield to your page
Copy the above HTML to add this shield to your code's website.
Views: 1424