could not find file <uffhessian0-0>

Started by purplekey, September 20, 2008, 03:04:51 AM

Previous topic - Next topic

purplekey

Hi, I'm a green hand on Turbomole, I'm in trouble now. When I submit a Geometry optimization  job in the turbo.in type,  it just fell, part of the turbo.in document is

%method
GEOMY :: ri-mp2/cc-pVDZ [geo_nrgc=40,scf_msil=99,gen_symm=auto]
%charge
1

And the end of output job.1 is


force constant matrix in CARTESIAN space will be read in
$hessian : could not find file <uffhessian0-0> !

MODTRACE: no modules on stack

  HSSRD : error reading $hessian !
relax ended abnormally
relax step ended abnormally
next step = relax

But the other outputs  were normal.
I'm puzled, Thanks for your answers!

Arnim

Hi,

tmole runs by default an uff force field calculation for an initial Hessian.
It looks as if there is a problem is this step.
Try to switch it off with the "geo_suff=0" keyword.

Cheers,
Arnim

purplekey

Thanks for your help!  :) Now it works correctly.