Dear all:
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:
http://www.sciencenet.cn/m/user_content.aspx?id=390066
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.
Best Wishes!
Yours Sincerely
L. F. Huang
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L.F.Huang(???) DFT and phonon physics
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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
Tel: 86-551-5591464-326(office)
Fax: 86-551-5591434
Our group: http://theory.issp.ac.cn
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