[Pw_forum] a small code for calculating reaction rate (for share)
lfhuang at theory.issp.ac.cn
Fri Dec 3 14:06:12 CET 2010
I have written a very small code based on hTST for calculating the zero-point energy (ZPE), ZPE correction to potential barrier, exponential prefactor, and jump frequency of a reaction process. This code can use the output files (containing vibrational freq.) of PWSCF as input. The code package can be download with the link below:
Additionally, a simple example and a brief tutorial on harmonic transition state theory and on the usage of this code is included in this package.
This simple code has helped me a lot, and I sincerely hope it will be of a little useful to others.
L. F. Huang
L.F.Huang(黄良锋) DFT and phonon physics
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Our group: http://theory.issp.ac.cn
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