CCL:G: Reaction path following with Gaussian
- From: "A ron Vandeputte"
- Subject: CCL:G: Reaction path following with Gaussian
- Date: Tue, 28 Mar 2006 02:35:34 -0500
Sent to CCL by: "A ron Vandeputte" [Aaron.Vandeputte ~~ Ugent.be]
In order to calculate tunneling corrections for H-abstractions, I'm trying to
calculate the Hessian along the reaction path of the H-abstraction CH3 + CH4
-> CH4 + CH3 with g03
However, if I use as input line
calcultions fail to converge after 28 points. Gaussian iterates in cycles and
the same sequence of energies is calculated till the maximum number of steps is
If I use calcfc in stead of calcall, g03 has no trouble to converge but then I
don't get the wanted Hessian.
I would be very grateful if someone could help me with my problem.