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IRC in turbomole

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inozerox:
Hello everyone

It's me again!! I have another question

How Can I perfom an IRC calculation in turbomole?

Thanks in advance

uwe:
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:
Thanks uwe for aswering me

Cheers

inozerox:
Hello everyone

I need help again  :(

I am trying to perform an IRC calculation using the command DRC -i -c (number of cycles) to study the acroleine system (TURBOMOLE tutorial).

However, I am trying to find some kind of output file. But, I can't find it.

Do I have to put some manual option in control fille to add the option to check the results?

Cheers

Arnim:
Hello,

the energy and gradient calculations of the last cycle can be found in job.last. The other cycles are collected in the energy, gradient, and mdlog.x files.
You can use the AIMD tools log2x, log2egy, log2int, ... to extract data from the mdlog.x files.
Also, the evalgrad tool can be quite helpful. That will analyse the gradient file and print out the energy versus an internal coordinate. E.g. if your reaction coordinate is a bending angle connecting the atoms 1,2,3, you can run
evalgrad 1 2 3 > plot.me
and then
gnuplot -e "plot 'plot.me' u 3:2 w lp"
to look at the potential energy curve.

Cheers,

Arnim

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