Recent Posts

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21
Parallel Runs / SMP and PARNODES?
« Last post by Hypersphere on May 20, 2021, 12:19:33 AM »
Regarding parallel execution of Turbomole jobs on a single workstation with a multiple-core CPU (in my case, an AMD Threadripper 3970X with 32 cores and 64 threads), I understand that I should set an environment variable "export PARA_ARCH=SMP" rather than MPI. This prompts the following questions:

1. Does setting PARA_ARCH=SMP interfere with other software that makes use of MPI instead of SMP?

2. If I set PARA_ARCH=SMP, is it also necessary to set PARNODES to some numerical value? If so, does this preclude using a different number of cores (or threads?) for jobs run with Turbomole or other software?

Thank you.
22
TmoleX - general topics / Add a Functional Shortcut to TmoleX menu
« Last post by Hypersphere on May 19, 2021, 07:51:03 PM »
I would like to add the wB97X-V functional to the "Favorites" list of functionals in the TmoleX menu. According to the Turbomole documentation, there is a shortcut available for this functional. I tried simply adding wB97X-V to the tmolexSettings.xml file, but the added functional did not show up in the TmoleX menu. How might I add this functional to the TmoleX menu? Thank you.
23
Hello turbomole users,

I want to fit Tresp-charges with the program Multiwfn and therefor I need a wfn file. In the manual of Multiwfn (p.837) they explain how to do this with Gaussian (keywords PBE1PBE/6-31g(d) TD density=transition=2 out=wfn), which creates natural orbitals which are saved in a wfn file.
My problem is that I cannot create such an wfn with turbomole. I have already tried proper and $wfn but the wfn is not the same as in Multiwfn.
Is there any possibility to create this wfn file?

Best regards,
_mtkt_
24
TmoleX - general topics / Re: TmoleX 2D isoplot value
« Last post by uwe on May 17, 2021, 04:32:33 PM »
Hello,

TmoleX generates the 2D plot from the 3D raw data. The 2D values are not stored to disk and are thus not accessible from outside TmoleX. The 3D data, however, can be exported (from the command line version of Turbomole) to several different formats like cub or even plain text numbers which can be imported in any program that reads in structured text. See fmt= option of the $pointval keyword.
25
Hi Martijn,

good to that it works at least for some other systems! Most likely something broke in the auxbasis/control file at some point for the Cd system, maybe an unlucky combination of coincidents and stream editors.

All the best,
Christof
26
Thanks Christof. I'll check.

It was likely a fluke as since Friday I have been successfully able to run 2c-GW calculations for other systems using your cbas fix.

Best,

Martijn
27
TmoleX - general topics / TmoleX 2D isoplot value
« Last post by LCLTurboUser on May 10, 2021, 09:19:52 AM »
Hello,

I was wondering if it's possible to export the values used to generate the 2D isoplot molecular orbitals in TmoleX? I would like to use the data for further analysis beyond visual inspection. If it's not possible in TmoleX is it possible in any other molecular orbital visualizing program?

Thanks for your help.
28
Hi Martijn,

hm, this seems to be unrelated to the G0W0 step, rather it may be an error while reading in/processing the auxiliary basis set. Can you check the beginning of the output for the basis section; specifically the last occurrence of this one:

 AUXILIARY BASIS SET information:

              we will work with the 1s 3p 5d 7f 9g ... basis set
              ...i.e. with spherical basis functions...

   type   atoms  prim   cont   basis
   ---------------------------------------------------------------------------
    cd       1    131    131   x2c-SVPall-2c   [25s5p5d3f5g|25s5p5d3f5g]
   ---------------------------------------------------------------------------
   total:    1    131    131
   ---------------------------------------------------------------------------

and check if the readout there makes sense in your calculation? Unfortunately I could not reproduce this error with any version I have available, and this error is not familiar to me. But the last line printed out (lit,ljt,lkt: ) suggests that the auxiliary basis set is weird/invalid - the numbers report f-orbitals for the orbital basis set ( first two numbers = 4, matching for the x2c-SVPall-2c basis set) but 0 for the auxiliary index, which means lower than an s-orbital. Maybe something went wrong using the stream editor :/.

All the best,
Christof
29
Thanks Christof. That works other than that next the G0W0 calculation crashes with the following error message:

           ----------------------
               RI - INFORMATION
           ----------------------

 biggest AO integral is expected to be    32.038321512

 Threshold for integral neglect (rithr2):   0.89E-11
 Threshold for integral neglect (rithr1):   0.89E-11

 Contributions to RI integral batches:
  neglected integral batches:                  1364
  direct contribution:                            0
  memory contribution:                  4964
 Core memory available (ricore)            500 MiB
 Core memory needed for (P|Q) and Cholesky 0 MiB
 Core memory used for integrals            0 MiB
 
 ****************************************
 Memory allocated for RIDFT 0 MiB
 ****************************************
                                           
  lit,ljt,lkt:                     4                     4                     0

========================
 internal module stack:
------------------------
    escf
    lpdrec
========================

 l-qun in <asrstat> messy
 escf ended abnormally


Do you know what the origin of that might be? I assume that is not because of using the jbas for the cbas.

Thanks,

Martijn

P.S. this is the GW bit of control:

$scfinstab soghf
$soes all
$rpacor   22000
$rick
$rigw
  rpa
  mxdiis       8
  npoints    128
  npade      128
  rpoints     16
  rshift    0.20000000
  ips+     1
  gap
  eta       0.00100000
30
Hi Martijn,

for the all-electron x2c-SVPall-2c basis sets specialized cbas-type auxiliary basis sets unfortunately do not yet exist (as far as I know however they are being worked on, but not by me. : ) ). The quickest solution is therefore to use the jbas also as cbas. This has to be done manually as of version 7.5. Under linux these two command lines should achieve this:

sed -ie 's/jbas/cbas/g' auxbasis
sed -ie 's/jbas/cbas/g' control

They change all occurrences of "jbas" in the auxbasis and control file to "cbas". For escf alone this is enough. In case you want to re-add the according jbas (to be able to run ridft in case it was not already done), just proceed a second time through define and the "ri" menu in the final section. This will re-add the jbas. As the jbas basis for the x2c basis set is fairly large I do not expect enlarged errors by using the jbas also in the GW procedure.

In case you perform two-component calculations using the dhf-SVP-2c (or higher) basis set family, using the def2-SVP/def2-TZVP etc cbas is fine.

All the best,
Christof
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