Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Mon Feb 4 '13 11:38pm, Alexei Popov wrote
--------------------------------------------
>Hello,
>this can be done very simple.
>Run single point SCF energy calculation. Look at the output and you'll see strings like these:
> TOTAL NUMBER OF SHELLS = 10
> TOTAL NUMBER OF BASIS FUNCTIONS = 38
> NUMBER OF ELECTRONS = 12
> CHARGE OF MOLECULE = 0
> STATE MULTIPLICITY = 1
> NUMBER OF OCCUPIED ORBITALS (ALPHA) = 6
> NUMBER OF OCCUPIED ORBITALS (BETA ) = 6
>Orbital #6 is HOMO and orbital #7 is LUMO.
>Look at the section
> FINAL ENERGY IS....
>
>
> ------------
> EIGENVECTORS
> ------------
>and find the eigen-vectors #6 and #7 (they are numbered so it is easy)
>The numbers above the eigen-vectors are their energies. Substract two numbers for two orbitals and you'll get the answer.
>Cheers,
>Alexei Popov
>
>
>
>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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