Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^5: Is it possible to get HOMO-LUMO gap for a set of Temperature changes??

Solntsev Pasha

Dear Siddheshwar.

Thank you for pdf. As far as i know, FF doesn't use mentioned approach and Hessian doesn't depend on temperature, while thermodinamic properties do.


On Fri Mar 1 '13 1:19pm, Siddheshwar Chopra wrote
>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?


[ Previous ] [ Next ] [ Index ]           Fri Mar 1 '13 6:10pm
[ Reply ] [ Edit ] [ Delete ]           This message read 727 times