Author Topic: PES scans only in Cartesians and stop after 1st point  (Read 4655 times)

hmsenn

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PES scans only in Cartesians and stop after 1st point
« on: May 25, 2010, 04:47:28 pm »
Hello

I was trying to run a PES scan with TmoleX 2.2 (full Linux version). When starting the job (unfortunately, only local scan jobs are currently supported), two message boxes pop up:
"Content for redundant not found"
"The calculation will run without internal coordinates"

And this is indeed what happens - the optimization of the first scan point is started, but in Cartesian coordinates. The coord file contains no internals apart from the fixed degree of freedom.

There is a second problem: The job stops after the 1st scan point has converged. There are directories "scan_<value>" created for all the points, but the subsequent jobs don't start.

So my question really is if anyone has been more successful with PES scans using TmoleX or has had the same problems.


Cheers
Hans

christof.haettig

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Re: PES scans only in Cartesians and stop after 1st point
« Reply #1 on: July 20, 2010, 06:01:15 pm »
Please report this problem to your TURBOMOLE reseller.

Regards,
Christof

uwe

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Re: PES scans only in Cartesians and stop after 1st point
« Reply #2 on: August 05, 2010, 05:23:15 pm »
Hi,

TmoleX 3 now uses new methods to generate start structures for PES scans which should be more stable than the ones used in TmoleX 2.2. So I would give the new TmoleX version a try.

Regards,

Uwe