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Miscellaneous / electrostatic field
« Last post by Aleksandar Staykov on January 12, 2020, 04:08:57 pm »
I would like to run a geometry optimization in the presence of electrostatic field (for first time ever). I am having difficulty to understand the input. I would very much appreciate it if someone can post a short example for the control file or even better, if someone can explain it. I would like to apply the field along the x axis (for example).

Ridft, Rdgrad, Dscf, Grad / Re: ridft+dsp problem with Curium/HOH
« Last post by corey.taylor on November 26, 2019, 11:21:07 am »
Just wanted to bump this in case it got missed. Is there an obvious thing I missed in the setup? Perhaps fixed in TM 7.4 (fairly sure we're using 7.3)? Or perhaps do I need to contact Grimme and get the data directly? Appreciate any insight.
News and Announcements / Turbomole 7.4.1 released
« Last post by uwe on November 25, 2019, 09:26:29 am »
Dear Turbomole Users,

Turbomole version 7.4.1 has been released, this is a bugfix version for 7.4 and mainly resolves technical issues with Intel MPI.

Initially it was assumed that there is a bug in riper when using ECPs, but this turned out to be not correct, see Marek Sierkas findings:

After running extensive test and comparing with other programs using the
same ECP and basis sets, it turned out that the ECP implementation in
Riper is correct. The reason for the strange results is the parameterization
of the default Stuttgart ECP [D. Andrae, U. Haeussermann, M. Dolg,
H. Stoll, H. Preuss, Theor. Chim. Acta 77 (1990) 123.]. These ECP were
not derived to describe periodic systems, in particular metals and metal
surfaces. They were fitted to reproduce calculations on atoms and very
small molecules.

see the full post here:,1166.0.html

The changes included in 7.4.1 are:

  • usage of Intel MPI 2019.5 avoids errors that occurred on most  Infiniband systems
      Typical error messages in 7.4 have been:

      MPIDI_OFI_send_handler(685).....: OFI tagged inject failed

      OFI addrinfo() failed
       (ofi_init.h:689:MPIDI_NM_mpi_init_hook:No data available)

         downstream was killed by signal 11 (Segmentation fault)

      -> all those errors have been solved in 7.4.0 by setting Intel MPI
         environment variables (like FI_PROVIDER), but with 7.4.1
         this is not necessary any more. There is no need to apply
         any additional settings.

      In some cases the parallel version using MPI showed poor performance
      with increasing number of processes, this was fixed.

  •   bugfix: the charge keyword in the xtb section was not correctly treated

  •   bugfix: plotting of periodic molecular orbitals with riper was faulty
              in former Turbomole versions

  •   new feature: new custom k-point sets can be provided in the input

  •   documentation for xtb was missing in 7.4.0, this has been added

  •   new feature: gcp can be used also for other cases than PBEh-3c and HF-3c

  •   new basis set for X2C NMR (x2c-SVP-s, x2c-TZVP-s, x2c-SVPall-s,...)

  •   bugfix: scaling in local hybrid gradients was modified

  •   bugfix: freeh used wrong units for cutoffs of imaginary frequencies
              when using the free rotor option

  •   bugfix: linearity check in aoforce has been improved

Bugfixes for TmoleX:

  • UV/Vis spectra using TDDFT failed to run in job templates with
       an error message about faulty $soes settings
  • xtb as preoptimizer in job templates followed by an RI-DFT
       geometry optimization did not switch on RI for the second step
  • import of scan or batch jobs from old TmoleX versions failed to
        run because the import option for directories was missing
  • several settings in the periodic boundary condition panel
        worked unreliably
Miscellaneous / NEB job
« Last post by saikat403 on November 22, 2019, 08:26:05 am »
 I was looking modules in turbomole 7.3. For NEB method I have found two module, woelfling-job and nebmjob. I can't find anything about the second one i.e. nebmjob. I have tried woelfling-job.
But how to use this nebmjob and what is the difference between them.

with regards,
Ricc2 / Queerness/Issue observed with RI-basis set
« Last post by evgeniy on November 20, 2019, 01:26:48 pm »

I encountered the following, at first glance counter-intuitive result for an rimp2 calculation for a deprotonated (anionic) closed-shell molecule.
Since it is anion diffuse functions could be important. So, I set up a mp2 calculation using the aug-cc-pVDZ basis set.
For some reason I changed only the main basis to aug-cc-pVDZ but the auxiliary basis (cbas), which was set to cc-pVDZ. This is case 1.
When I saw the inconsistency, I repeated the calculation with the right, i.e. aug-cc-pVDZ, auxiliary basis set. This is case 2.
When I compared the mp2 energies in case 1 and 2 I found out that the mp2 energy in case 1 (inconsistent cbas basis set)  is slightly
(~0.2 kcal/mol) lower than the energy in case 2 (the main and cbas basis sets are consistent). This was unexpected as I thought that
the larger the cbas basis set, the more closer the result to that obtained without the use of RI. In fact it turned out that the mp2 energy
obtained with the smaller cbas basis set, i.e. case 1, is slightly lower than the mp2 energy obtained without the use of RI.

I wounder whether the above described queerness is known and what the reason of it is (can be)?

Best regards,
Ricc2 / Re: Negative excitation energies in ADC(2)
« Last post by christof.haettig on November 18, 2019, 11:58:07 am »
Arnim is right. The CCS calculations shows that the system is close to a singlet instability or even has a singlet instability.
This is not unusual in excited state geometry optimizations: If you break along the relaxation pathway a bond, the ground state energy increases a lot and the gap between the excited and the ground states gets small.

The CI between an excited and the ground state can not be described with response methods. For that you have to go the multireference methods.
If you are not interested in the details of the CI, but only on its approximate position you can ignore the problem.
To model the deactivation after reaching the CI you can continue the geometry optimization (or IRC or DRC run) on the ground state potential energy surface (for ADC(2) that is MP2).
Ricc2 / Re: RICC2 excited state multiplicity
« Last post by christof.haettig on November 18, 2019, 11:44:21 am »
If you run for a triplet ground state it means you run an open-shell calculation. This uses in the ricc2 part spin-orbitals (because it needs diagonal occupied/occupied and virtual/virtual blocks of the Fock matrix), i.e. different MOs for alpha and beta spin.
With that  you don't get pure singlet and pure triplet states but states with some spin contamination.

So, the multiplicity input has no meaning for these calculations and is ignored.

To determine the approximate spin multiplicity of the states you can compute the expection values for S^2 with the s2expect keyword in the $excitations and $response data groups
Ricc2 / Re: how to calculate spin-orbit coupling with CC2/ADC(2)?
« Last post by christof.haettig on November 18, 2019, 11:34:16 am »
This is not yet implemented. It is only available between singlet GS and triplet ES.
Ricc2 / Re: Geometry optimization of the lowest triplet state
« Last post by christof.haettig on November 18, 2019, 11:31:51 am »
You start from a closed-shell SCF?
Ricc2 / Re: Crash on the calculation of excited state with ADC(2)/COSMO
« Last post by christof.haettig on November 18, 2019, 11:26:00 am »
Looks like a problem with the stack size. Check that your job can create a sufficiently large stack in the OMP-parallel parts. What is sufficient depends on the system size. Yours is quite large. Might need something like 1 GB.
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