Recent Posts

1

Treatment of Solvation Effects with COSMO / Re: SCF convergence problems with COSMO

« Last post by marand on September 26, 2022, 11:29:10 AM »

Thank you for this suggestion. However, I initially tried to conduct the calculations without the 'use_contcav' option and the behavior was no different.

I have also tried to use the isodensity option with several threshold values but to no avail. This is most likely to do with the size (over 100 atoms) and complicated (bush-like) shape
of the molecule, but I have little experience with COSMO in turbomole.  I would greatly appreciate assistance or advice.

Thank you
Marcin

2

Treatment of Solvation Effects with COSMO / Re: SCF convergence problems with COSMO

« Last post by uwe on September 23, 2022, 06:37:21 PM »

It could be that the use_contcav option is causing that behavior. This option is helpful for a very small number of cases only, as given in the manual:

in case of disjunct cavities only the largest contiguous cavity will be used
and the smaller one(s) neglected. This makes sense if an unwanted inner
cavity has been constructed e.g. in the case of fullerenes. Default is to use
all cavities.

You have 28 disjunct cavities, and adding this option will remove 27 of them, keeping just the largest one.

3

Treatment of Solvation Effects with COSMO / SCF convergence problems with COSMO

« Last post by marand on September 23, 2022, 12:22:06 PM »

I am trying to assess the solvent effects on the equilibrium structure of a relatively large copper complex with over 100 atoms. The molecule is not really globular, so the cavity is bound to be
complicated. Turbomole did issue a warning of 28 disjunct cavities, so following its advise I have use the use_contcav option in the COSMO section of the control file.

I have use the optimised radii for all atoms except from Cu and P, which are, however, in the centre of the molecule so the non-optimum atomic radii in their case should be of secondary importance.

The SCF energy behaves quite chaotically (jumping up and down by even several Hartees) despite any efforts to stabilise the convergence (increased damping, virtual orbital shift, fermi smearing).
I have noticed that it is the Ediel value changes drastically (from 0.9 to 8 or 9) and rather unsystematically with every step of the SCF procedure. I gather that this may be the reason for the overall instability of the SCF procedure.

However, I do not know how to circumvent this problem. Would be grateful for any assistence in the matter.

My very best regards
Marcin

4

Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / transdens

« Last post by t-iwasa on September 15, 2022, 10:38:37 AM »

dear

I tried to calculate transdens in cube format upto 200 excited states (tdlist 1-200) with "escf -proper", but the output is starting from 101. So I rerun the calculation by using tdlist from 1-100. This is not a serious trouble but somewhat bothering. I'd be very happy to have any way to solve this.

Thanks

Takeshi Iwasa

5

Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: TDDFT-Transition densities

« Last post by t-iwasa on September 15, 2022, 10:35:28 AM »

hi
try this

 $tdlist
 1 1 1
 1 2 1
 1 3 1
...
 1 N 1 where N is the highest excited state number you want to get transdens

6

Riper / Elastic stress tensor calculation

« Last post by alainC on September 07, 2022, 09:26:30 PM »

Is it possible to calculate the elastic stress tensor for a molecular crystal?

7

Riper / Molecular crystal slab calculation

« Last post by alainC on September 07, 2022, 09:24:37 PM »

Is it possible to calculate the interfacial energy of a molecular crystal slab? Can someone help?

8

TmoleX - general topics / Re: error in Transition State Search - bug in windows version

« Last post by KrisR on September 07, 2022, 02:43:20 PM »

The HotFix-1 from 2022 solved the problem.

9

TmoleX - general topics / Re: error in Transition State Search - bug in windows version

« Last post by uwe on September 06, 2022, 12:20:43 PM »

Hi,

could you search your TmoleX installation for the executable: woelfling-job.exe Should be in the TURBOMOLE/scripts directory.
The size should be 7.762.936 Bytes and the file is from June 27, 2021.
If you have an MD5 sum or so, it would be even better to check: 1a69430388b4834814e710bff3cc868c

10

TmoleX - general topics / Re: error in Transition State Search - bug in windows version

« Last post by uwe on September 02, 2022, 12:36:17 PM »

Hello,

at that point in time ridft creates a new statistics file which seem to fail. As there is no such file in the directory (as you wrote), the error might stem from file permission problems.
That is an I/O error we have seen on some Windows machines in the past, sometimes an Anti-Virus heuristic tool is scanning the directory or individual files during a calculation. Sometimes it is Windows own indexing tool. In other cases it was not clear why it happened - but the behavior is always very similar: The directory as a whole is read-only while the process is running.

If you retry the job, does it stop at the same position? Or is that a random problem?

Best, Uwe