[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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