[molpro-user] how to do reaction path following calculation from non-TS point (fwd)
MHT
mht at mrdlab.icas.ac.cn
Wed Aug 2 04:13:54 BST 2006
Dear All,
I am still in the trouble of the titled problem.
Anyone could give me any hint or suggestion?!
Thank you in advance!
yours sincerely
MHT
--forwarded message ----------
Date: Wed, 7 Jun 2006 21:10:05 +0800 (CST)
From: MHT <mht at mrdlab.icas.ac.cn>
To: molpro-user at molpro.net
Subject: [molpro-user] how to do reaction path following calculation from
non-TS point
Dear All,
before reaction path following calculation, molpro will check out whether
the starting point is TS or not, if not, it will abandon.
however, I want to do the reaction path following calculation from
a non-stationary point, so how to work it out!
many thanks
MHT
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