Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Tue Feb 5 '13 9:02am, Solntsev Pasha wrote
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>I am not Alexei, but maybe attached picture will be useful.
>I made it from your attached file.
>Pavel.
>
>
>
>On Tue Feb 5 '13 7:10am, Siddheshwar Chopra wrote
>-------------------------------------------------
>>Dear Alexei,
>>I am actually running HESSIAN calculations. I looked for the string "EIGENVECTORS", and then nos. 149 and 150. But I still failed to get the HOMO-LUMO... I am atatching herewith a sample fiel for your reference. Please let me know the value of HOMO-LUMO from it..
>>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,