Recent Posts

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91
Define / Re: How to use "scanprep" script?
« Last post by Arnim on May 16, 2017, 04:21:20 pm »
Dear Zahra,

'scanprep -h' prints out all the necessary information.
Just add something like this to your control file:
$constraints
 stre o1 h3 start=0.94 end=1.0 stepsize=0.01
Or let TmoleX do that for you.

Cheers,
Arnim
92
Define / error in definite matrix
« Last post by ztehrani on May 12, 2017, 01:00:56 pm »
Dear All,
Hi. I am going to run single point of calculation with triplet spin state on my system with 89 atoms and 2 Cu... I got warning in eht step of define "!!! WARNING ! HOMO/LUMO-SEPARATION LOWER THAN 0.05 AU !!!" and also there is hole in MOs of system before running...
  Nr.   Orbital    Occupation       Energy
  402. b 201 a                     -0.442903 H =       -12.052 eV
  401. a 201 a        1.000        -0.442903 H =       -12.052 eV
  400. b 200 a                     -0.449641 H =       -12.235 eV
  399. a 200 a        1.000        -0.449641 H =       -12.235 eV
  398. b 199 a        1.000        -0.450577 H =       -12.261 eV
  397. a 199 a        1.000        -0.450577 H =       -12.261 eV
  396. b 198 a        1.000        -0.451467 H =       -12.285 eV
  395. a 198 a        1.000        -0.451467 H =       -12.285 eV
  394. b 197 a        1.000        -0.452852 H =       -12.323 eV
  393. a 197 a        1.000        -0.452852 H =       -12.323 eV
  392. b 196 a        1.000        -0.453479 H =       -12.340 eV
  391. a 196 a        1.000        -0.453479 H =       -12.340 eV
  390. b 195 a        1.000        -0.454336 H =       -12.363 eV
  389. a 195 a        1.000        -0.454336 H =       -12.363 eV
  388. b 194 a        1.000        -0.458756 H =       -12.483 eV
  387. a 194 a        1.000        -0.458756 H =       -12.483 eV
  386. b 193 a        1.000        -0.463334 H =       -12.608 eV
I changed orbitals order in alpa beta files and mos... checked again with eiger... it was correct but the job crashed at the beginning with this error:
 <geterg> : there is no data group $energy
  MOs are in ASCII format !
 reading orbital data $uhfmo_alpha  from file alpha .
 orbital characterization : expanded
 reading orbital data $uhfmo_beta  from file beta .
 orbital characterization : expanded
 ERROR: non-positive definite matrix in Cholesky decomposition (routine: usad)
    of MOs in cho_ortho.f

 MODTRACE: no modules on stack

 negative root in usad, see output
 ridft ended abnormally
any suggestion or help will be appreciated...
Cheers
Zahra
93
Define / How to use "scanprep" script?
« Last post by ztehrani on May 12, 2017, 04:47:20 am »
Dear all,
I would like to do scan along single bond and make rest of molecule constrain or fix....I'd read about "scanprep" script in forum but could not find how to use it...I have access to both Turbomole 7.0 and 6.6 ... just need example or tutorial how it works...I appreciate any help or suggestion...
Cheers
Zahra
94
Miscellaneous / Re: Problems with TURBOMOLE - sTDA program
« Last post by inozerox on May 10, 2017, 06:30:39 pm »
Thanks uwe for your answer.

I don't know what is the problem actually.

Maybe, I can contact Stefan Grimme's group members. Maybe they can help me.

Cheers
95
Miscellaneous / Re: Problems with TURBOMOLE - sTDA program
« Last post by uwe on May 10, 2017, 09:03:09 am »
Hi,

the sTDA package is from the group of Stefan Grimme. If the error stems from this program, you might have to contact his group.

If the error is due to the Turbomole job or the export to sTDA, please contact the Turbomole support team:

http://www.cosmologic.de/turbomole/support-download/turbomole-support-team.html

Regards,

Uwe
96
Miscellaneous / Problems with TURBOMOLE - sTDA program
« Last post by inozerox on May 09, 2017, 10:31:06 pm »
Hello everyone

I am using one program called sTDA which is compatible with turbomole orbitals.

I was performing a calculation using this programm. However, I have a problem when the program tries to solve the eigenvalues matrix.

This is a extract of the problem

selecting CSF ...
 average/max PT2 energy lowering (eV):     0.018     0.170
        2069 CSF included by PT.
        2923 CSF in total.
 sTD-DFT procedure...
 setting up A+B and A-B matrices
  calculating (A-B)^0.5 ...
 estimated time (min)     1.04
matrix power impossible

is there somebody can help me?

Thanks in advance
97
TURBOMOLE Forum General / Re: $rpacor $maxcor $ricore questions
« Last post by inozerox on May 09, 2017, 09:50:49 pm »
Thanks for all christof.haettig.

 :D
98
Ricc2 / Re: ricc2/mp2 job crashes
« Last post by Jerry on May 01, 2017, 05:09:19 pm »
Found the problem.  I needed to tighten $scfconv.  Changed to $scfconv 9.  Job is running fine.

Jerry
99
Ricc2 / ricc2/mp2 job crashes
« Last post by Jerry on May 01, 2017, 12:01:26 pm »
Hi,
My mp2 and ricc2 jobs are crashing at the beginning of the jobs.  I have set ulimit to unlimited and still get the error.

increment for numerical differentiation : 0.00050000

   =========================================================================

     Energy of reference wave function is -2085.4887107690001
     Maximum orbital residual is           0.2184277404840E-05


     Number of symmetry-nonredundant auxiliary basis functions:     3833

     Block lengths for integral files:
        frozen occupied (BOI):        2 MiB
        active occupied (BJI):        3 MiB
        active virtual  (BAI):       44 MiB
        frozen virtual  (BGI):        0 MiB
               general  (BTI):       48 MiB

   =========================================================================


ricc2_mpi: Rank 0:22: MPI_Sendrecv: Message truncated
ricc2_mpi: Rank 0:28: MPI_Sendrecv: Message truncated
MPI Application rank 22 exited before MPI_Finalize() with status 14
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
Image              PC                Routine            Line        Source
ricc2_mpi          0000000001A27AD5  Unknown               Unknown  Unknown


Thanks,
Jerry
100
TmoleX - general topics / Re: MO Visualisation Cut off
« Last post by drTCPC on April 25, 2017, 05:48:00 pm »
Thank you for the info.

> Try to increase the value at which the orbital is being plotted until it fits in the box.
Do you mean the Max option beneath the display: isosurface option. If so, the value I selected is orientated on the visualision used in publications. So changing that is not a real option.

I have tried your suggestion of $pointval and got a 100 MB large .plt (or .plv with fmt=plv) file no matter what range I used
which TmoleX (running on Win 10, 16 GB RAM, 3.2 GHz Proc) seems to hang up on when I try to visualise it.
The .plv files that TmoleX created previously were only about 1 MB in size.
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