Author Topic: Numforce results in zero hessian  (Read 5576 times)

Alex_V

  • Newbie
  • *
  • Posts: 4
  • Karma: +0/-0
Numforce results in zero hessian
« on: March 07, 2008, 11:31:16 AM »
Hi All,
I am calculating normal modes in the excited electronic state with NumForce for the molecule with 114 points (TURBOMOLE V5-7-1).
The job was restarted several times due to PC problems, but finally all the .grad and .dipole files are calculated and placed in /numforce/Kraftwerk directory.
The last restart of Numforce resulted in Hessian file containing only zero values.
Could anyone suggest any idea for solving this problem?

Thank you in advance,
Alex

Gess

  • Newbie
  • *
  • Posts: 2
  • Karma: +0/-0
Re: Numforce results in zero hessian
« Reply #1 on: December 20, 2013, 02:39:29 PM »
Dear users of turbomole.
I am sorry for necroposting, I am new in turbomole and I have the same problem.
I made calculation on Turbomole6.3, ricc2 level, triplet state without excitation, cc-pvdz basis set.
dscf, grad, jobex and aoforce works correctly.
Numforce results in:
calculation of gradients seems to be well
In calculation of hessian
Quote
coefficient matrix of displacements
 0.001 0.006 0.003 0.005 0.004 0.004 0.005 0.002 0.006 0.000
...(plenty of lines)
 0.000 0.006 0.000 0.006
  test othonorm. of rows, no output: o k

 problem in sammler
"problem in sammler" line repeated 36 times (amount of single point calculations from above) and then comes
Quote

FREQUENCY ANALYSIS IS STARTED NOW


complete results are in numforce/aoforce.out

         *  zero point VIBRATIONAL energy  :      0.0000000  Hartree  *

                               Frequency Analysis

mode               1        2        3        4        5        6
     frequency           0.00     0.00     0.00     0.00     0.00     0.00
     symmetry
        IR                -        -        -        -        -        -
intensity (km/mol)       0.00     0.00     0.00     0.00     0.00     0.00
intensity (  %   )       0.00     0.00     0.00     0.00     0.00     0.00
       RAMAN              -        -        -        -        -        -
       mode               7        8        9       10       11       12
     frequency           0.00     0.00     0.00     0.00     0.00     0.00
     symmetry
        IR                -        -        -        -        -        -
intensity (km/mol)       0.00     0.00     0.00     0.00     0.00     0.00
intensity (  %   )       0.00     0.00     0.00     0.00     0.00     0.00
       RAMAN              -        -        -        -        -        -
       mode              13       14       15       16       17       18
     frequency           0.00     0.00     0.00     0.00     0.00     0.00
     symmetry
        IR                -        -        -        -        -        -
intensity (km/mol)       0.00     0.00     0.00     0.00     0.00     0.00
intensity (  %   )       0.00     0.00     0.00     0.00     0.00     0.00
       RAMAN              -        -        -        -        -        -
       mode              19       20       21       22       23       24
     frequency           0.00     0.00     0.00     0.00     0.00     0.00
     symmetry
        IR                -        -        -        -        -        -
intensity (km/mol)       0.00     0.00     0.00     0.00     0.00     0.00
intensity (  %   )       0.00     0.00     0.00     0.00     0.00     0.00
       RAMAN              -        -        -        -        -        -

#############################################################
#                END OF NumForce                            #
#############################################################
file hessian in this directory contain mainly zeros
Quote
$hessian
 1  1   0.0000000000   0.0000000000   0.0000000000   0.0000000000   0.0000000000
 1  2   0.0000000000   0.0000000000   0.0000000000   0.0000000000   0.0000000000
 1  3   0.0000000000   0.0000000000   0.0000000000   0.0000000000   0.0000000000
 1  4   0.0000000000   0.0000000000   0.0000000000   0.0000000000   0.0000000000
 1  5   0.0000000000   0.0000000000   0.0000000000   0.0000000000
 2  1   0.0000000000   0.0000000000   0.0000000000   0.0000000000   0.0000000000
 2  2   0.0000000000   0.0000000000   0.0000000000   0.0000000000   0.0000000000
 2  3   0.0000000000   0.0000000000   0.0000000000   0.0000000000   0.0000000000
 2  4   0.0000000000   0.0000000000   0.0000000000   0.0000000000   0.0000000000
 2  5   0.0000000000   0.0000000000   0.0000000000   0.0000000000
, $hessian (projected) also, wherever group "hessian"  in control file contain some "normal" numbers.

file hessian in directrory "numforce" also contain just zeros, the same is "vib_normal_modes".
.grad and .dipole files in KraftWerk directory looks normal.

I would be thankfull for any comments.
« Last Edit: December 20, 2013, 02:41:05 PM by Gess »

Arnim

  • Developers
  • Sr. Member
  • *
  • Posts: 239
  • Karma: +0/-0
Re: Numforce results in zero hessian
« Reply #2 on: January 02, 2014, 01:50:05 PM »
Hi!

Maybe there were problems computing the gradients. Informations should be able to find in numforce/KraftWerk/*.log.

Cheers,

Arnim