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Miscellaneous / Re: t2x breaks symmetry
« Last post by uwe on November 16, 2017, 03:54:31 pm »

t2x does nothing but to multiply the coordinates with the Bohr radius to convert them from atomic units to . So 'symmetry breaking' can only happen in the very last digit due to rounding errors.

Turbomole itself should and will not complain about such tiny deviations - I wonder which program told you that the symmetry is broken??


Miscellaneous / t2x breaks symmetry
« Last post by resofidentity on November 16, 2017, 10:11:24 am »
Hello all,

I just noticed that when one uses t2x on a symmetric input the coordinates very slightly break the symmetry, I suppose there are somewhere some rounding+cutoff problems. In some cases that can be a bot annoying, not that I couldn't write a workaround for myself, but I thought it would be better if the problems could be fixed directly in t2x.

Define / Re: EHT dimension problem
« Last post by juhidutta on November 15, 2017, 05:23:04 am »
Hi Uwe,
Thanks for your reply. But the way you told, it is not working. It is showing the same error. I am using Turbomole 6.5 version. Please just tell me How to use external guess mos avoiding the eht?? Or if anything else is possible, please suggest me that also.
actually the problem is due to the increase of Se atoms not the total no. of atoms. So please help me out.

Define / Re: EHT dimension problem
« Last post by uwe on November 14, 2017, 04:20:33 pm »

that looks like an old Turbomole version. Meanwhile all those limitations are gone.

Nevertheless, the limits are so small  that I guess that you might have tried to manually change some settings in the control file.

Please delete the $rundimensions keyword (by hand or just run kdg rundimensions on the shell) and retry to run define.


Define / Re: EHT dimension problem
« Last post by juhidutta on November 13, 2017, 02:24:32 pm »
I am using b97-d level of theory and 6-31G* as external basis set for Se systems. Upto the total no. of atoms equal to 80, it was working fine but when the number of atoms increased to 96, it was showing the following error while defining:

 dimension too small
 <makbas> : ncons =         55 > ndi11 =         52

 MODTRACE: no modules on stack

 fatal error in dimchk
 define ended abnormally

Please, help me out.
Thanking You,
Ridft, Rdgrad, Dscf, Grad / Re: RI-UHF error without error message
« Last post by uwe on November 12, 2017, 09:57:12 pm »

was that a parallel job or a serial one? And which version of Turbomole did you use? The error message seems to stem from the ridft module. Is that crash reproducible, or did it just happen once?

I'd recommend to send this issue to the Turbomole support team ( to find out what happened and how to fix that.


Ridft, Rdgrad, Dscf, Grad / RI-UHF error without error message
« Last post by JakubV on November 11, 2017, 08:13:24 pm »
Dear Turbomole Experts,

I am trying to calculate RI-UHF for excited state of uranyl pentaaqua complex (I use ECP on uranium and add pointcharges simulating water solvent around the studied complex) further continuation should be CCSD or CCSD(F12*) with that reference state), but I faced strange error.

The RI-DFT output file ends in the middle:


 occupied MOs partitioned into blocks of maximum length 47
 this requires 258 MiB core memory.

            MULTIPLE PASS Statistics
  pass       irrep     lambda      batch : MO  to  MO
   1       1  ->  1    1  -> 47             1  ->  47

and there is no other error message or information. Except for message from queueing system:

*** Error in `ridft': double free or corruption (!prev): 0x00000000075cedd0 ***
/var/spool/pbs/mom_priv/jobs/ line 18:  7654 Aborted                 ridft > ridft.out
 ccsdf12 ended abnormally
program stopped.

For RI-RHF for the same system everything works fine for me, even the afterward CCSD(F12*) calculation (I am thinking about some Delta-CCSD(F12*) calculation of excitation energies).
Also non-RI UHF with the same configuration works on my system (I must aplogize for a side-question- would it be possible to do non-RI SCF reference based CCSD calculation, please?)

It might be error of the queueing system (PBSPro at Metacentrum computational grid), but maybe not and therefore I would be curious about and would appreciate your hints on this topic.

Best regards,
Riper / Re: Plotting orbitals not working
« Last post by turbomaster on October 27, 2017, 07:24:01 am »
I did exactly the same calculation and the plot files were created, see attachment. The only "error" that I can see is that your calculation uses only one k-point, which doesn't make much sense. When you use one k-point within $kpoints then riper takes only the gamma point, and uses complex algebra on purely real matrices. This makes calculations more expensive, but you get the same result as when you do not specify $kpoints at all.
Riper / Re: Plotting orbitals not working
« Last post by luyj on October 20, 2017, 10:04:38 pm »
I will send you a PM since it's unpublished research.
Dear All,

With the continuation of the previous message, the vibrational reduced masses is missing in the control file. I am using Tmolex 4.2.1 version to generate the input.  I am not sure why it is not writing into the input file.

Following lines are missing in the control file
$dipgrad    file=dipgrad
$hessian (projected)    file=hessian
$vibrational normal modes    file=vib_normal_modes
$vibrational reduced masses

Is there a way to manually add the vibrational reduced masses into the control file without using Tmolex ?

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