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Re^4: Is it possible to get HOMO-LUMO gap for a set of Temperature changes??

Siddheshwar Chopra

Dear Pavel,
Yes I am unsure that Hessian is dependent on Temp. Pardon me for that. My only motive of the question is to somehow find HOMO-LUMO for temperature variation. Please suggest me some method. I wish to share with you this paper, which discusses the TEMPERATURE dependent Schrodinger Eqn. I would be grateful if you could throw more light on it.


On Fri Mar 1 '13 3:56am, Solntsev Pasha wrote
>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?


This message contains the 465 kb attachment
[ Temp. dep. Sch Eqn1.pdf ]

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