Computer Program LCOAO

Linear Combination of Orthogonalized Atomic Orbitals

Publikation: AndetUdgivelser på nettet - Net-publikationForskning

Resumé

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>.
OriginalsprogEngelsk
Publikationsdato1 dec. 2014
DOI
StatusUdgivet - 1 dec. 2014

Citer dette

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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: .",
keywords = "Electronic transitions, MCD spectroscopy",
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Computer Program LCOAO : Linear Combination of Orthogonalized Atomic Orbitals. / Spanget-Larsen, Jens.

2014, .

Publikation: AndetUdgivelser på nettet - Net-publikationForskning

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AB - 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: .

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