Author Topic: IRC in turbomole  (Read 307 times)

inozerox

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IRC in turbomole
« on: June 06, 2017, 03:11:28 am »
Hello everyone

It's me again!! I have another question

How Can I perfom an IRC calculation in turbomole?

Thanks in advance

uwe

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Re: IRC in turbomole
« Reply #1 on: June 07, 2017, 11:20:11 am »
Hi,

the module which does IRC is called DRC. To get its options (especially the one to use IRC) please just call

DRC -h

on the command line. Basically all you have to do is to start DRC in the directory where you have successfully optimized your transition state and checked with a frequency calculation that you are at the TS.

Regards,

Uwe

inozerox

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Re: IRC in turbomole
« Reply #2 on: August 17, 2017, 06:36:22 pm »
Thanks uwe for aswering me

Cheers