QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hari16 on May 7, 2014, 10:46

Title: Lumo-Homo level from Molecular energy spectra log file
Post by: hari16 on May 7, 2014, 10:46

Sir,

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

Title: Re: Lumo-Homo level from Molecular energy spectra log file
Post by: kstokbro 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

Title: Re: Lumo-Homo level from Molecular energy spectra log file
Post by: hari16 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