Author Topic: IRC with Turbomole  (Read 5599 times)

Gopakumar

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IRC with Turbomole
« on: November 12, 2010, 04:10:34 pm »
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
"Nothing exists but atoms and empty space; everything else is opinion"
-Demokritos

christof.haettig

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Re: IRC with Turbomole
« Reply #1 on: November 18, 2010, 06:04:42 pm »
The answer no.
You can TURBOMOLE for computing the energies, but you need an external program to generate the coordinates for the IRC

Christof

Gopakumar

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Re: IRC with Turbomole
« Reply #2 on: November 19, 2010, 08:46:25 am »
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
"Nothing exists but atoms and empty space; everything else is opinion"
-Demokritos

christof.haettig

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Re: IRC with Turbomole
« Reply #3 on: August 12, 2011, 09:52:40 am »
Contact the people at COSMOLogic. Maybe they can help you with the IRC.
Christof