TURBOMOLE Users Forum

Installation and usage of TURBOMOLE => TMOLE Script => Topic started by: wwwups on May 15, 2008, 06:55:24 AM

Title: PES scans while keeping some atoms fixed
Post by: wwwups 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
Title: Re: PES scans while keeping some atoms fixed
Post by: umer 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
Title: Re: PES scans while keeping some atoms fixed
Post by: uwe 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