Recent Posts

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91
Escf and Egrad / radless gives only two points in abs. spectra
« Last post by resofidentity on July 02, 2020, 05:29:49 PM »
Hi all,

just ran radless for the first time. I proceeded as the manual suggests and optimized gs and ex.-state then I id the vibrational analysis for both states and copied (and renamed in case of gs) both control, coord, vibspectrum and vibnormal_normal_modes to a new directory. Then I have renamed the file pointers in control-gs accordingly and finally added
Code: [Select]
$absorption
$gsenergy=-765.7923710056
$esenergy=-765.6532476762
to control and
Code: [Select]
$absorption
$gsenergy=-765.7923710056
$esenergy=-765.6532476762
$spectral width 8
$transdip
 0.057382
to control-gs.
radless seems to run without problems, however the file ABSORPTION_spectrum.dat just contains two suspicious points:
Code: [Select]
  0.000000000000000E+000  0.000000000000000E+000
   3.14159265358979      -1.684740156728080E-002
instead of a nice absorption spectrum ...  :(
What am I doing wrong?

Cheers
 R.
 
92
Ricc2 / Re: COSMO-RI-ADC(2) optimisations.
« Last post by AWPrentice on July 02, 2020, 12:36:07 PM »
It was for geometry optimisations, I had previously looked at the paper you sent and thought that gradients were already implemented in TMv7.4.1.

Thanks for answering my query.

Regards,

Andrew
93
Hello Uwe,

I found out what was wrong. I prepared input using TMolex and coord file from the S0 geometry. I did it two times:
1)  importing coordinates directly from coordinates file into new input
2) generating .xyz from coordinates file and then importing it.
Both ways caused presented error... because after imporiting they completely differs from the original file! The solution I found was quite simple – I have duplicated coord file from S0 stage and moved it to the S1 job folder. Then run... and it goes on as for now :) Hope it will finish!
94
Ricc2 / Re: COSMO-RI-ADC(2) optimisations.
« Last post by christof.haettig on July 01, 2020, 08:04:59 PM »
What exactly do you mean with 'optimisation'? The calculation of excitation energies or geometry optimizations?

The first one is implemented in the flavor (PTED) published some years back by Lunkenheimer & Köhn.

The gradients published by Khani et al. (Phys. Chem. Chem. Phys., 20, 16354-16363 (2018)) are going to be released with one of the next releases.
95
Hello

from what I can see from your output, the shortest distance between two atoms is an O-H bond of 182 pm. To me this looks like a mismatch of units and the coordinates are probably in Angstroem and not in atomic units?

Uwe
96
Hello everyone! :)

I have geometries of structures I optimized as a ground states (S0) using MP2/cc-pVTZ . Now, I need to recalculate them as S1 using CC2/cc-pVTZ. Nevertheless, it cannot converge them anyhow – 200 iterations seems to be not enough what seems to be quite weird...

I cannot attach files directly, so here are links to Pastebin:
- control https://pastebin.com/529HNwnd
- job.last https://pastebin.com/9gLFyv8Y

Thank you
97
Ricc2 / COSMO-RI-ADC(2) optimisations.
« Last post by AWPrentice on June 30, 2020, 12:46:12 PM »
Dear TURBOMOLE users and developers,

I'm wishing to run COSMO-RI-ADC(2) optimisations of various excited states. However, everytime I try this I get an error saying this has not yet been implemented - I'm currently using TM v7.4.1.  After reading the COSMO section of the current TURBOMOLE paper it seems that this has been implemented. I was wondering if anyone knew the correct COSMO keywords to include within the control file, or had an example that I could look over as this would be a great help.

Many thanks,

Andrew

**Originally posted in COSMO section**
98
Treatment of Solvation Effects with COSMO / COSMO-RI-ADC(2) optimisations.
« Last post by AWPrentice on June 16, 2020, 04:50:04 PM »
Dear TURBOMOLE users and developers,

I'm wishing to run COSMO-RI-ADC(2) optimisations of various excited states. However, everytime I try this I get an error saying this has not yet been implemented - I'm currently using TM v7.4.1.  After reading the COSMO section of the current TURBOMOLE paper it seems that this has been implemented. I was wondering if anyone knew the correct COSMO keywords to include within the control file, or had an example that I could look over as this would be a great help.

Many thanks,

Andrew
99
Escf and Egrad / TDDFT with B97-3c
« Last post by luyj on June 12, 2020, 06:22:55 PM »
Dear users and admins,
I am trying to do a TDDFT calculation with the B97-3c functional but I get an error:
 Invalid value of nfun (                    33 ) in <gga_r2>!


Is it at the moment not possible to do TDDFT using that functional with TURBOMOLE?
100
Define / Re: define on Windows
« Last post by uwe on June 06, 2020, 03:00:41 PM »
Hello,

If you use TmoleX, just use the menu: Help -> TmoleX Documentation. This will open the pdf with the TmoleX User manual. Chapter 5 should be what you are looking for:

5. Constrained optimization and Scan jobs......................................................................................67
5.1. Defining fixed internal coordinates............................................................................................67
[etc.]

To run define under Windows, it is usually easier to:
1. Start TmoleX
2. Import or build a molecule
3. Do all settings that are needed
4. Save the job - do that in the 'Start Job' Panel, 'Save' can be found between Run(local) and Run(network).
5. Right click on the job in the project list on the left and select 'open shell'.
6. This will open a command line window. The directory will be that of the job and Turbomole paths and settings are all there already, so all you have to do is to call 'define'.

Hope this helps
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