TY - COMP
T1 - Computer Program LCOAO
T2 - Linear Combination of Orthogonalized Atomic Orbitals
A2 - Spanget-Larsen, Jens
PY - 2014/12/1
Y1 - 2014/12/1
N2 - 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.
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: http://akira.ruc.dk/~spanget/LCOAO.
KW - Electronic transitions
KW - MCD spectroscopy
KW - Electronic transitions
KW - MCD spectroscopy
UR - https://www.researchgate.net/profile/Jens-Spanget-Larsen/publication/268980054_LCOAO_Computer_Program_Fortran_source_code_with_sample_input_and_output/links/547c85550cf2cfe203c06664/LCOAO-Computer-Program-Fortran-source-code-with-sample-input-and-output.pdf?origin=publication_detail
U2 - 10.13140/2.1.3455.6482
DO - 10.13140/2.1.3455.6482
M3 - Computer programme
PB - ResearchGate
ER -