Recent Posts

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21
Aoforce and Numforce / Re: Vibrational spectrum of first excited state
« Last post by luyj on December 28, 2017, 05:51:25 pm »
Hi,

sure I added the control file to the initial post.

Edit:

It seems that I have the same problem as the first post from this topic: http://www.turbo-forum.com/index.php?topic=823.0

A structure that very clearly is not a minimum turns out with no imaginary modes.
22
Aoforce and Numforce / Re: Vibrational spectrum of first excited state
« Last post by uwe on December 28, 2017, 03:02:14 pm »
Hi,

which method and basis set did you use? If you also post the control file, it would be easier to reproduce your calculations.

Regards,

Uwe
23
Aoforce and Numforce / Vibrational spectrum of first excited state
« Last post by luyj on December 23, 2017, 03:45:43 pm »
Hello,

I calculated the vibrational spectrum of a small organic molecule at a transition state with aoforce, which worked fine. Then I went back and changed the electronic structure to the lowest triplet state (via eht). I repeated aoforce and the imaginary mode is missing. It apparently is now part of the real modes as the total number is the same.
I am very confident, that the structure is a transition state, as it describes an intramolecular hydrogen shift, but I want to know what changes when another electronic state is assumed. Since the excited state gradients work fine within jobex I assume it should also work with aoforce.

I am including the structure and the output.

Best regards and happy holidays.
24
Ridft, Rdgrad, Dscf, Grad / Re: scfdamp
« Last post by uwe on December 13, 2017, 11:07:36 am »
Hello,

Quote
So does the high value of $scfdamp mean that DIIS won't include a lot of old Fock matrices in creating the error

the number of included Fock matrices does not change. DIIS is done in the same manner, but how much of the DIIS predicted coefficients are added to the Fock matrix, which comes out of the usual SCF procedure, is determined by this damping factor. Instead of simply adding Fock + DIIS (in a symbolic way of notation), it is Fock + 1/[damping factor] * DIIS. Well, actually the denominator is (1+damping factor) to have full DIIS with a damping factor of zero...

 Regards,

Uwe
25
Ridft, Rdgrad, Dscf, Grad / Re: scfdamp
« Last post by Addiw7 on December 12, 2017, 11:04:14 am »
Dear Uwe,

Could you explain what you mean by
A high value of $scfdamp will follow DIIS only a very short way, a low value of the damping factor will trust the new extrapolated coefficients.
, please?
So does the high value of $scfdamp mean that DIIS won't include a lot of old Fock matrices in creating the error
vector?

Best wishes,
Dawid
26
Escf and Egrad / Symmetry of excited states
« Last post by dcav on December 10, 2017, 12:45:02 pm »
Hello everyone,
   Recently I've been trying to use turbomole to calculate tddft excitation energies and I am having trouble reading the output file. When we specify the symmetry in the control file using $soes, what we specify is the excitation vector symmetry. That much I understand. However, in escf.out file, it is also specified the symmetry:

"                         1 singlet ag excitation
 Total energy:                           -385.3282662922613
 Excitation energy:                      0.2312951426386921"

    Is this the symmetry of the excited state, as in the ouput of ricc2, or is this the symmetry of the excitation vector?
    Thanks in advance,
    Daniel.
27
Aoforce and Numforce / Re: aoforce + cosmo convergence
« Last post by uwe on December 08, 2017, 10:10:53 am »
Hi Martijn,

the default convergence threshold is 10^-5, so you are more or less almost converged (1.48D-05). If the usual convergence enhancers like increasing DFT grid size (m3 to m4 or 4 or m5) and density convergence ($denconv 1d-7) do not help, you probably hit the accuracy limit of the COSMO cavity derivative (holes in the cavity, very high charges on some small cavity patches, ...).

A pragmatic solution would be to restart escf (since you are already near convergence) and change the convergence settings for the CPKS iterations to $rpaconv 4

Regards,

Uwe

28
Aoforce and Numforce / aoforce + cosmo convergence
« Last post by martijn on December 07, 2017, 05:30:08 pm »
Hi,

When combining aoforce with cosmo in 7.2.1 I encounter the following situation that I have never observed for gas phase frequency calculations:

COSMO cphf update
   23       a      170        1.482021067048531D-05
            b      170        7.672115628665743D-06
 
 COSMO cphf update
   24       a      170        1.482182443756061D-05
            b      170        7.672115628665743D-06
 
 COSMO cphf update
   25       a      170        1.481440684000221D-05
            b      170        7.672115628665743D-06
 


 Warning! No convergence within  25 iterations.
 Unless you have specified a very low $escfiterlimit/$forceiterlimit,
 this is a reason to worry!



========================
 internal module stack:
------------------------
    force
========================

 CPKS-Iteration did not converge !
 force ended abnormally


Increasing the number of allowed iterations makes no difference whatsoever; the error/norm stays the same.

Does anybody have an idea what might be going on and if there's a parameter to play with in order to aid convergence? A NumForce + cosmo calculation on the same structure converges without any issues.

Thanks,

Martijn
29
News and Announcements / Turbomole 7.2.1 update release
« Last post by uwe on November 24, 2017, 06:02:44 pm »
Dear Turbomole users,

the Turbomole version 7.2 shows (on some CPU types with AVX2 and newer) unexpected behavior when running the SMP parallel version (job seems to run, but does not proceed). It also refuses to run on older Linux distributions and stops with a GLIBC error.

In addition, we have been asked about an own version for the new AMD CPU types (Ryzen and EPYC). And we had a couple of user requests, see list below.

We thus release a minor update, version 7.2.1, which includes a couple of changes:

A) technical issues

- parallel SMP version runs stable also on new CPU types

- new optimized binaries for the latest AMD CPU family

- minimum requirement for GLIBC version reduced to GLIBC_2.4
  and should now run on older Linux versions too

- TTEST script failed due to security changes of Perl on newest
  Debian distributions, fixed


B) new features

- new X2C basis set family included [1]

- XCFun functionals (M06-L, ...) enabled in MPI version

- MPI server task can now be sent to sleep during the
  calculation, reduces the CPU usage of this task
  distributing process.
    (export TM_SERVERSLEEP=on  # see documentation)

- NumForce uses all CPUs from the $PARNODES
  variable if PARA_ARCH=SMP is set


C) bug fixes

- fix problem with RECL error when using aoforce

- bug fix of point charge gradients for MPI version
  (7.2 gives NaN in some cases)

- improved TDDFT restart

- EDA keyword recognition was faulty, fixed

- changes which lead to a more stable behavior
  if small molecules are calculated with a large number of CPUs


D) TmoleX changes

- visualization of periodic geometry optimizations in 1D and 2D
  corrected

- improved import of old TmoleX projects

- spectra plot, corrected plot range


[1] Patrik Pollak and Florian Weigend
    Segmented Contracted Error-Consistent Basis Sets of Double-
    and Triple-ζ Valence Quality for One- and Two-Component
    Relativistic All-Electron Calculations
    Journal of Chemical Theory and Computation 2017 13 ( 8 ), 3696-3705
    http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00593
30
Miscellaneous / Re: t2x breaks symmetry
« Last post by resofidentity on November 17, 2017, 07:58:46 am »
Well it is by-eye inspection.
 R
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