Computer Program LCOAO: Linear Combination of Orthogonalized Atomic Orbitals

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Abstract

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>.
Original languageEnglish
Publication date1 Dec 2014
DOIs
Publication statusPublished - 1 Dec 2014

Keywords

  • Electronic transitions
  • MCD spectroscopy

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