ricc2 NumForce on Cs optimized excited state Geometry

[styrene]

Hi,

after optimized excited state S1 with Cs geometry and converged, I run NumForce -level CC2 -central and it turs out the following errow message in numforce/aoforce

 $hessian : could not find file <hessian> !
 MODTRACE: no modules on stack
  HSSRD : error reading $hessian !
 force ended abnormally

in the logfile, it seems hessian was calculated correctly:
............
step zp14 started  (#84 of 84)
... all steps done!


#############################################################

CALCULATION OF HESSIAN





#############################################################

FREQUENCY ANALYSIS IS STARTED NOW


complete results are in numforce/aoforce.out

                                                 
                               Frequency Analysis

#############################################################
#                END OF NumForce                            #
#############################################################
 date: Sun May 4 13:56:56 EDT 2008

Can Anybody give a hint? there is no problem when I use no symmetry (C1).
Is it turbomole5.91 does not work for NumForce RICC2 with Cs symmetry?

Thanks!

[Arnim]

Hi,

NumForce has to perform internally always calculations without symmetry.
Simply because the coordinates are displaced in order to obtain the second derivative numerically.

It would be best, if you check in /numforce/KraftWerk/*.log, what went wrong in your case.

Best,
Arnim