TURBOMOLE Users Forum
Forum General => TURBOMOLE Forum General => Topic started by: Gopakumar on November 12, 2010, 04:10:34 PM
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I was wondering whether it is possible to do an IRC calculation
with Turbomole? Is it implemented in the latest version?
Thanks in advance for all suggestions and comments
regards
-Gopakumar
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The answer no.
You can TURBOMOLE for computing the energies, but you need an external program to generate the coordinates for the IRC
Christof
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Hi, many thanks for the reply.
Could you suggest a program that can generate coordinates for IRC so that
I can use that with turbomole.
thanking you
-Gopakumar
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Contact the people at COSMOLogic. Maybe they can help you with the IRC.
Christof