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Parallel Runs / Re: problem with parallel mpi excution - jobex
« Last post by bishwanath on March 17, 2018, 04:26:46 pm »
Dear Users

I am having problems with the mpi-based parallel execution of jobex. After completion of the first SCF procedure (dscf module) the ricc2 module reports the following:

|      simplified algorithm for abelian symmetry will be applied      |

  internal module stack:

 too long file name in localfile.
 ricc2 ended abnormally
pbsdsh: task 6 exit status 13
pbsdsh: task 4 exit status 13
pbsdsh: task 14 exit status 13
pbsdsh: task 18 exit status 13
pbsdsh: task 2 exit status 13
pbsdsh: task 1 exit status 13
pbsdsh: task 7 exit status 13
pbsdsh: task 13 exit status 13
pbsdsh: task 5 exit status 255
pbsdsh: task 3 exit status 13
pbsdsh: task 10 exit status 13
pbsdsh: task 19 exit status 13
pbsdsh: task 12 exit status 13
pbsdsh: task 9 exit status 13
pbsdsh: task 17 exit status 13
pbsdsh: task 11 exit status 13
pbsdsh: task 8 exit status 13
pbsdsh: task 15 exit status 13
pbsdsh: task 16 exit status 13
error in gradient step (1)

Has anyone come across such a message? What is its meaning, and, more importantly, how to make the program work?
I'd be grateful for any help.
Marcin Andrzejak
Escf and Egrad / Subsequent Escf runs - How to?
« Last post by marcen on March 14, 2018, 10:56:15 am »
Hello Everyone,

I'm pretty new to the escf module of Turbomole, so I am trying to get familiar with it.
But I'm not really sure whether my calculation setup is correct and i hope someone can help me out.

Right now, I am calculating excited states to obtain CD and UV/VIS spectra. Afterwards, the calculated spectra are compared to experimentally derived spectra in order to identify the absolute configuration of a molecule.  Since my molecules have about 140k states to calculate, i split up the calculation in portions of 4k states (calculation of 140k states at once seems not bearable).
In the manual it is said: "In subsequent runs add more excitations until a converged result is reached. escf will keep the converged roots, so not much time is lost using this restart approach."

So now my question is:
Does this mean, that i need to change the number of states in the control file in each subsequent run, adding another 4k on top of that previous number, or is Turbomole able to recognize the already calculated states.
So as an example, i have calcualted the first 4k states in a first escf run with the following $soes-flag:
 a         4000

Can i leave the control file with the given $soes flag untouched for a second escf run, or do i need to change it to
 a         8000
in order to give Turbomole the information that is has to calculate another 4k states.

Thanks in advance,


Miscellaneous / Plotting Orbital Kinetic Energy Density and Density Gradient
« Last post by jfurness on March 09, 2018, 06:54:33 pm »
I'm looking to print some quantities relevant to meta-GGA functionals to a plotting grid for analysis outside of TURBOMOLE.

The manual informs me I can plot the radial density of an atom at the origin using:

Code: [Select]
$pointval geo=line
   grid1 vector 0 0 1 range 0,10 points 1000
   origin 0 0 0

The manual does not seem to detail a keyword for plotting the analytical gradient of the density, or the orbital kinetic energy density in a similar way.

Does such a function exist?

Many thanks,
Miscellaneous / Re: Maximum number of atoms
« Last post by uwe on March 09, 2018, 11:07:42 am »
Dear all,

just as a remark: Since Turbomole version 7.0 (released in 2015), there are no program limitations for the number of atoms or basis functions any more. You are of course still limited to the hardware (mainly memory) you are running the program on.

Miscellaneous / Global Minimum
« Last post by kiranb on February 23, 2018, 11:16:51 pm »
Hi All,

Has anyone used minima hopping method of Goedecker with Turbomole?


TmoleX - general topics / Re: GUI and usability
« Last post by uwe on February 20, 2018, 11:48:33 am »

almost all issues are now solved or enabled in newer TmoleX versions. The graphical user interface TmoleX is available free of charge directly from the COSMOlogic web site (see TmoleX-client download for Windows, Linux and MacOS). So please try it.
TmoleX - general topics / Re: Deleted Desktop
« Last post by uwe on February 20, 2018, 11:46:11 am »

sorry to hear that.

Please use a newer version of TmoleX (at least 4.3 which was released 2017) to avoid such problems. The 4.3 version introduced project and job management, such that jobs can be copied to or moved between different projects. To avoid conflicts with data on external disks, opening or importing a control file will now result in a local copy of the data in your project directory. So deleting jobs will always happen in your projects and the original data will not be modified or removed.


TmoleX - general topics / Deleted Desktop
« Last post by jenniferbjorklund on February 19, 2018, 08:12:25 pm »
Hi there,

I've run into this problem twice now, and I didn't see anything mentioned about it on the forums so I wanted to share.

When I import a control file from my desktop, and I go to delete it in TMoleX, I am prompted if I want to remove all of the files in the directory that my control file is. Unthinking, I have clicked yes and this has caused me to delete my entire desktop, including programs open on it. I have not been able to recover the files that were deleted. I wanted to post this as a word of caution, but if anyone has any suggestions on how to recover my files, I would be eternally grateful!
ccsdf12 / cbas for uranium
« Last post by tonyst on February 19, 2018, 01:51:01 pm »
Dear turbomole community,

I would like to run a ccsd(t) calculation on a uranium compound. There are no auxiliary basis set for U available, how do I have to proceed? Do I have to use cbasopt and if yes, how does it work? cbasopt -h doesn't give me enough information.
Dear everyone

I hope everyone is OK.

I am here again trying to solve some problems that I have had trying to find a transition state using the program turbomole.

I hope somebody can help me.

First. I have some kind of confussion related with the meaning of the term itvc. Is it not related with the number of vibrational mode you obtain after performing a vibrational calculation?

Second. I have performed a series of geometry optimizations calculations. After finishing them I perform a vibrational calculation to check the imaginary vibrational modes. But, I have found more that one imaginary vibrational modes. I was thinking to use the module screwer. Do you recommend to use that module?

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