[CPMD-list] how to get Gibbs Free Energy and Entropy from CPMD calculation

Rongjian Sa rjsa at mail.shcnc.ac.cn
Wed Jan 15 03:12:04 CET 2003


Dear Everyone,
I want to know how to get Gibbs Free Energy and Entropy from CPMD calculation.
For other program, the Gibbs Free Energy can be got from frequency calculation or 
molecular dynamics simulation. But I can not get the same energy information when I 
attempt run MD and  Vibrational Analysis and Free Energy Calculation. So I wander 
if who can tell me how to get them by CPMD calculation? Any kind help and advice of
 you will be greatly appreciated!
Thank you!
Sincerely,
Rongjian Sa
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