Subject: RE: No Subject Given By The Author

From: "Shobe, Dave" <[email-masked]>
Date: Wed, 20 Sep 2000 14:38:58 -0400

What comes to mind is that your calculation may have strayed from the
reaction path.   A smaller step size will help with that.

--David Shobe
Süd-Chemie Inc.
phone (502) 634-7409
fax     (502) 634-7724
email  [email-masked]

Any opinions herein are not necessarily representative of Süd-Chemie.

-----Original Message-----
From: Shotgun [mailto:[email-masked]]
Sent: Wednesday, September 20, 2000 8:54 AM
To: [email-masked]
Subject: No Subject Given By The Author

I am a student of Faculty of Natural Sciences of UPJS and I am trying to
compute ( using programme GAMESS ) the general reaction path of addition of
ammonia to NCS group.

But there is a problem with one IRC calculation.
I have found a transition state,hessian computed at this transition geometry
has one and only one imaginatory frequency ( value about 2060 ), so ti seems
to be OK.I have also tried different methods of finding TS and all resulted
to the same structure and same value of imaginatory frequency.But an IRC
calculation stops after computing the first point,because the energy of
this point is higher than the energy of TS.

Please send me some advices,how to solve this problem.My address is
[email-masked]
Thank you.