problem with NumForce turbomole version 6.0

[lasermichel]

Dear all,

I have encountered a strange problem using NumForce  at CC2 level ( NumForce -central -d 0.01 -ri -level cc2). When starting to generate the displaced geometries, one displacement seems to be "forgotten". After the file xm18.coord the following is xm20.coord and so on for all displacements. For minus and plus in x, y and z always the displacement #19 is missing. I used the module frequently an never had an error like this.

Thanks for all suggestions,
Michael

[Arnim]

Hi Michael,

that really sounds strange. You could take a look in /numforce/KraftWerk/ruecker.out in order to check, whether the xm19.coord was created (or should have been created).
If you are using something like a mounted file system, an explanation could be, that the disk temporarily wasn't there when the ruecker program was writing.

Fortunately, the -central option makes it easy to create the xm19.coord by hand. The undisturbed coordinates are in coord and in xp19.coord the 19 atom is distorted in the plus direction. Just cp coord to xm19.coord and edit the x coord of the 19th atom (substract the difference that is between coord and xp19.coord). If you the restart NumForce, only this step will be done.

I hope this doesn't sound too confusing. It is actually straightforward.
Cheers,
Arnim

[lasermichel]

Hi Arnim,

thanks for your reply. Finally, it was a problem with symmetry... The molecule has Cs symmetry and I forgot, to re-run define after optimization, for making the molecule C1. Turbomole correctly identified one on the distortions to be symmetry equivalent and left it out therefore. Very clever! In the end I got a frequency output which I counter-checked against a NumForce run in C1 symmetry. They are identical, just the Cs run was saving 6 steps....

Thanks again,

Michael