Hi all,
At this moment, I am working with chlorinated derivates of isoprene. I have done geometry optimizations, freq calculations and QST2 options for find transition states. I am actually trying to perform an IRC calculation to know how its energy diagram looks like.
Firstly I ran a complete IRC, where I obtained mainly the reverse coordinates, and only 2 points corresponding to forward path. So I decided to try a forward calculation, but it only brings 4 points (that is the maximmum number of points achieved). So my question is, how could I obtain more points?
Here I add my commands line:
#B3LYP/6-31G(d,p)
IRC(forward,EulerPC,ReCorrect=Never,calcfc,tight,maxpoints=200,maxcycle=500,stepsize=15,recalc=-1) SCF=(QC)
Using HPC or EulerPC does not improve number of points, I have varied stepsize (1, 5, 10, 15, 20, 30, 7, 4, 2...) and ReCalc value (-1, -10, -20, -15), but nothing of that are improving my results.
Please, can anyone show me another possible ways to solve it? What is wrong?
Thank you all,
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