TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: purplekey on September 20, 2008, 03:04:51 AM

Title: could not find file <uffhessian0-0>
Post by: purplekey on September 20, 2008, 03:04:51 AM

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!

Title: Re: could not find file <uffhessian0-0>
Post by: Arnim on September 22, 2008, 10:07:24 AM

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

Title: Re: could not find file <uffhessian0-0>
Post by: purplekey on September 27, 2008, 05:03:38 AM

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