Recent Posts

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11
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
   dens
   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,
James
12
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.

Uwe
13
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?

Thanks

Kiran
14
TmoleX - general topics / Re: GUI and usability
« Last post by uwe on February 20, 2018, 11:48:33 am »
Hi,

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.
15
TmoleX - general topics / Re: Deleted Desktop
« Last post by uwe on February 20, 2018, 11:46:11 am »
Hi,

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.

Regards,

Uwe
16
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!
17
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.
18
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?

Cheers
19
Define / Re: Turbomole parallel error
« Last post by uwe on February 01, 2018, 03:56:34 pm »
Hello,

Quote
Error: statistics runs not possible with MPI binaries...
       delete $statistics from control file or use sequential binary

chemshell probably uses a very old feature which pre-calculates the task distribution of a parallel job in a separate step. This is called the 'statistics run'. Perhaps chemshell has an option to avoid this unnecessary step.

I'd recommend to contact the Turbomole support and send the input files of the Turbomole job to check if that is the problem and how it can be solved. Or ask the ChemShell people how to switch this statistics run off.

Regards,

Uwe

20
Define / Turbomole parallel error
« Last post by kshatresh on February 01, 2018, 11:33:33 am »
Dear Users,

I am using Turbomole 7.2.1 for QM/MM using chemshell interface. The script runs fine for serial version but it gives an error during mpi run, as below:

Parallel program dscf_mpi will be taken out of the TURBODIR directory.
STARTING dscf ON 48 PROCESSORS!
RUNNING PROGRAM /hpc2n/eb/software/Core/Turbomole/7.2.1-mpi/bin/em64t-unknown-linux-gnu_mpi/dscf_mpi.
PLEASE WAIT UNTIL dscf HAS FINISHED.
Look for the output in slave1.output.
MACHINEFILE is /pfs/nobackup/home/k/kddubey/HisA/QM-MM-setup/kdd-MD/SNAP-12621/TURBOMOLE/TS-OPT/B3LYP/FREQ/machinelist.used
 this is node-proc. number 1 running on node b-cn0313.hpc2n.umu.se
 the total number of node-proc. spawned is  50
  parallel platform: MPP or cluster with fast interconnect

 data group $actual step is not empty
 due to the abend of dscf

Error: statistics runs not possible with MPI binaries...
       delete $statistics from control file or use sequential binary

========================
 internal module stack:
------------------------
    dscf
    turbo_setup
========================

 fatal error for MPI rank    1

 statistics run not possible with MPI binaries!
 dscf ended abnormally

Please help me to fix this issue.

Regards
Kshatresh
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