I am trying to optimize a TS for H2 + CN -----> HCN/HNC + H reaction using MRCI in MOLPRO. But I am getting the following error:
In QSD: Caution, approaching trap region, itrap =
In QSD: Recalculating Hessian.
In QSD: A trap region is reached: Choose another initial point
I tried many initial guesses but to no avail. After this it still proceeds and computes frequencies. I obtained one imaginary frequency. But when I submitted this structure for IRC, it complains that the given structure is not the TS.
I optimized the TS using MP4 in Gaussian and used it as initial guess structure in MOLPRO but still I am getting the same error.
How do I resolve this?
Thanks in advance for any help.
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