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Re^3: Is it possible to get HOMO-LUMO gap for a set of Temperature changes??

Solntsev Pasha

Dear Siddheshwar.

"I noticed that the second derivatives of energy (Hessian) were temp. dependent. OR I get the Thermochemistry printed for a variation of Temperatures"

Thermo-chemical parameters do depends on temperature. How did you get that hessian is different for different temperatures?


>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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