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Author Topic: Lumo-Homo level from Molecular energy spectra log file  (Read 3025 times)

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Offline hari16

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Lumo-Homo level from Molecular energy spectra log file
« on: May 7, 2014, 10:46 »
Sir,

Kindly help me in finding Homo-Lumo from the Molecular energy spectra log file attached herewith..
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Offline kstokbro

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Re: Lumo-Homo level from Molecular energy spectra log file
« Reply #1 on: May 7, 2014, 11:13 »
You apparently have a radical, i.e. an odd number of electrons (315), thus no well defined LUMO/HOMO

  313  -1.807204e-01   1.998161e+00
  314   2.410879e-02   5.648078e-01
  315   1.284166e-01   1.382663e-02
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Offline hari16

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Re: Lumo-Homo level from Molecular energy spectra log file
« Reply #2 on: May 7, 2014, 12:32 »
Dear kstokbro,

herewith i have attached the script. kindly help in finding where i went wrong

thanks in advance
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