The LCOAO procedure predicts electronic transitions and MCD B-terms for conjugated organic compounds, see J. Spanget-Larsen, Theor. Chem. Acta 98, 137-153 (1997). This document contains the FORTRAN source code, with input and output for the PAH terrylene. Dr. Bjarke K. V. Hansen is acknowledged for help with compilation of the program. Additional information is available on: <http://akira.ruc.dk/~spanget/LCOAO>.
|Publication date||1 Dec 2014|
|Publication status||Published - 1 Dec 2014|
- Electronic transitions
- MCD spectroscopy