Firefly and PC GAMESS-related discussion club


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



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

Solntsev Pasha
solntsev@univ.kiev.ua


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?

Pavel.


>Regards,
>
>
>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.

>>Pavel.
>>
>>
>>
>>
>>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?

>>>Regards,


[ Previous ] [ Next ] [ Index ]           Fri Mar 1 '13 3:56am
[ Reply ] [ Edit ] [ Delete ]           This message read 685 times