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Siddheshwar Chopra

sidhusai@gmail.com

Dear Pasha,

I am REALLY thankful to you for making me understand this calculation. I have been stuck into it for a long time. I am really thankful Sir. Specially for your effort to make me understand in this wonderful and effective way.

Regards,

On Tue Feb 5 '13 9:02am, Solntsev Pasha wrote

---------------------------------------------

>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,

Tue Feb 5 '13 12:05pm

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