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Is there a Simple way to know HOMO-LUMO gap?
Siddheshwar Chopra
sidhusai@gmail.com
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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Mon Feb 4 '13 12:41pm
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