|
Dear CCLs,
I wonder if someone could help me regarding
running IRC calculations. I want to use a gradient stepsize of 0.05
(amu)1/2 bohr, shall I use StepSize=5 in this case?. And how I can get many
points, say from s=-2 to s=2.5?. Also when I used Maxpoints=20, for example with
this stepSize=10 I got only 8 points. But when I use Maxpoints=50 without
specifying stepsize, I got 36 points. Once more, how I can calculate frequency
at each two or three points?. The Freq keyword doesn't work, or doesn't
recognized by this version of Gaussian98.
By the way, regarding Truhlar method (JPCA, 1999, 103,1140) for
correcting energy profiles, that is called ISPE method (interpolated
single-point energies). In that method the authors used high energy calculations
for the stationary points and some selected non-stationary points along the MEM.
Moreover, shall I select these non-stationary points near te TS or the
lowest points along the path and carry out SP energy calcuations for them at
higher levels?
Thanks in advance
Regards
Ahmed |