Dear all,
Finally I succeed in compiling parallel version of SIESTA. But I
wondering whether siesta could perform calculations like NEB/CI-NEB to
search transition state and estimate the energy barrier for certain
chemical reactions.
I found some work did by Zhipan Liu in Fudan University(china) perform
more efficient to locate the transition state and estimate the energy
barrier for chemical reactions.
The applications of the algorithm with SIESTA were reported in J. AM.
CHEM. SOC. 2007, 129, 2642, J. AM. CHEM. SOC. 2008, 130, 10996 etc. But
I did not find it in Siesta 3.0b.
So how could I perform calculations to search transition state and
estimate the energy barrier for chemical reactions using this version of
siesta (3.0b).
thank you for reading
vega
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Vega Lew ( weijia liu)
Graduate students
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, China
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Office: Room A705, Technical Innovation Building,
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