optimisation problem of F compound

[Jörg Saßmannshausen]

Dear all,

I am struggling to optimise a molecular structure with a F atom in it. 
Whereas I manage to get the optimisation converged, the frequency 
calculation clearly indicates I am not at the local minimum. Replacing 
the F atom in the molecule with H (and leave everything else the same) 
results in a converged structure. I got the gutt-feeling that the 
problem is the basis set / pseudopotential I am using for F. Would 
somebody mind to give me a helping hand here?

I have enclosed the following files:
- mol file of the frequency calculation (so you see what I mean)
- force_eval section
- subsys section
- fluor-geo.inp
- fluor-freq.inp

I had no problems with the molecule using a different program, so I am 
quite confident about the structure. Note: it is a cation, I left the 
anion out for computational reasons.

Thanks for your help!

Jörg



-- 
*************************************************************
Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
Glasgow
G1 1XL

email: jorg.sassm... at strath.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html

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