Author Topic: PES scans while keeping some atoms fixed  (Read 7166 times)

wwwups

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PES scans while keeping some atoms fixed
« on: May 15, 2008, 06:55:24 am »
Hi all,

I want to do a O-C (CO2) scan of the PES of a Ti2O8H10-CO2 cluster. the script tmole lets me do this, but optimizes all the atoms of the cluster. Is there a way to fix some atoms (for ex: the Hydrogens) in place while the programs steps through different C-O bond lengths ?

Thanks,
Pradeep

umer

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Re: PES scans while keeping some atoms fixed
« Reply #1 on: December 17, 2013, 01:31:40 pm »
Hi all,

I also want to know how to perform 1D scan with TURBOMOLE, I have performed the scan with Gaussian but i do not how to perform the scan with TURBOMOLE. For example, i want to scan a dihedral angle of methanol dimer where i want to freeze one or couple of dihedral angle(s) as well. If someone know how i can perform such a scan with turbomole, it ll be great help.

Thank you.
Best regards,
M. Umer

uwe

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Re: PES scans while keeping some atoms fixed
« Reply #2 on: December 17, 2013, 09:03:01 pm »
Hi,

I'd recommend to use the graphical user interface TmoleX. First of all, it's free, (somewhat) intuitive and you can combine an arbitrary number of constraints and scan along one or several internal coordinates.

Regards,

Uwe