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
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
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
$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.