[tsscds] View of /tags/2018/examples/FA_external.dat
View of /tags/2018/examples/FA_external.dat
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Sun Mar 17 09:18:51 2019 UTC
(5 years, 2 months ago)
by tsscds
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dat files updates
--General section--
molecule FA
LowLevel pm7 threads=1
HighLevel b3lyp/6-31g*//mpwb95/6-31G*
HL_rxn_network complete
iop iop(3/76=0560004400)
charge 0
mult 1
--CDS section--
sampling external
ntraj 10
--BBFS section--
freqmin 200
slowmode
--Screening of the structures section--
avgerr 1e-4
bigerr 1
thdiss 0.1
--Kinetics section--
Rate microcanonical
EKMC 150
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