[Pw_forum] one more question about NEB and CP

vega lew quantumdft at gmail.com
Mon Nov 23 08:16:34 CET 2009

Dear all,

I used to perform NEB calculations to estimate the energy barrier for
certain chemical reaction.
The calculated activation barrier is about 0.2 eV. I want the see the
reaction process during some pico-second of CP calculations.
Do you think the reaction could happen in such a short time?  and what
temperature is suitable for jumping over the saddle point?

thank you for reading

best wishes,


Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
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