[tsscds] View of /tags/2018/examples/FA_canonical.dat
View of /tags/2018/examples/FA_canonical.dat
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Sun Mar 17 09:18:51 2019 UTC
(5 years, 2 months ago)
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dat files updates
--General section--
molecule FA
LowLevel pm7 threads=1
HighLevel b3lyp/6-31g(d,p)
HL_rxn_network complete
charge 0
mult 1
--CDS section--
sampling canonical
ntraj 10
--BBFS section--
freqmin 200
--Screening of the structures section--
avgerr 0.008
bigerr 2.5
thdiss 0.1
--Kinetics section--
Rate microcanonical
EKMC 150
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