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Re: Is there a Simple way to know HOMO-LUMO gap?

Masoud Nahali
masoudnahali@gmail.com


Dear Chopra

you can see the molecular orbitals at the following point:

         ------------------
         MOLECULAR ORBITALS
         ------------------

then you can find the number of occupied molecular orbitals at the following point:

         ---------------------------------------
         MULLIKEN AND LOWDIN POPULATION ANALYSES
         ---------------------------------------

so you have everything now !! having the number of occupied molecular orbitals you can refer to the MOLECULAR ORBITAL section of FF and read the energy of HOMO and LUMO. I hope it helps. Sincerely Yours, m

Best Wishes
Masoud Nahali
SUT






On Mon Feb 4 '13 12:41pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>Please forgive me for asking this question perhaps again in this forum. Actually I have completed the HESSIAN run and am able to read the HOMO,LUMO energies USING GABEDIT software. But I find it really too involving and error prone to calculate the HOMO-LUMO gap from the data. Please suggest em a simpler way so that I get the HOMO-LUMO gap directly...IS there any COMMAND I could add in the FIREFLY input file to get HOMO-LUMO printed in the output file directly?
>If a command line input is not available, can Prof. Alex add ONE such command for the users?

>Regards,


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