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Re^2: Is it possible to get HOMO-LUMO gap for a set of Temperature changes??

Siddheshwar Chopra

Dear Pavel,
What you said is right.. Schrodinger Eqn. has no temperature dependence. The reason I asked this question was that I noticed that the second derivatives of energy (Hessian) were temp. dependent. OR I get the Thermochemistry printed for a variation of Temperatures; which forced me to think that there must be a way out to get HOMO-LUMO for temp. variation. Please throw some more light Sir.


On Fri Feb 22 '13 8:54pm, Solntsev Pasha wrote
>Dear Siddheshwar.

>Schredinger equation doesn't depend on temperature.HOMO-LUMO gap will be the same for ALL temperatures.

>On Fri Feb 22 '13 2:52pm, Siddheshwar Chopra wrote
>>Dear Sir,
>>Can we obtain HOMO-LUMO gap data for a set of temperatures in FIREFLY? If I am not wrong I can also say "SIngle Point Energy" calculations for a set of Temperatures?


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