Recent Posts

Pages: 1 [2] 3 4 ... 10
11
Escf and Egrad / Re: Population analyses for the TDDFT excited states
« Last post by yannickf on April 05, 2024, 03:42:52 PM »
Dear Marcin,

this is possible. $pop nbo leads to the NPA charges for the ground-state configuration with dscf/ridft and it leads to the excited-state results with egrad.

Best wishes
12
Escf and Egrad / Population analyses for the TDDFT excited states
« Last post by marand on April 04, 2024, 06:51:02 PM »
Dear users and developers.

Once this issue of the excited state population analysis was raised, and the following advice was given:

"if you add $pop to the control file and then run egrad, you will get the Mulliken population analysis of the excited state you have chosen to calculate the excited state gradient for. Running dscf or grad with $pop will result in the population analysis of the ground state."

Is there a way to obtain NPA charges (from the NBO pupulation analysis) for the excited states as well?
Yours
Marcin

13
Parallel Runs / Can turbomole run with multiple GPUs?
« Last post by dou on April 04, 2024, 12:53:19 PM »
Hello,

As I understand it, Turbomole can only run with one GPU. Is it possible to run with multiple GPUs?

Thanks!
14
Installing the Program / Compilation with different significant figures in 2-Photon Absorption of RI-CC2
« Last post by Zeersiri on April 03, 2024, 01:27:05 PM »
Dear Turbomole users,

Recently I have been running turbomole-7.6 ricc2 for two-photon absorption calculations and have been running into an issue of printing the 2PA intensities. For my higher excited states that experience resonance enhancement I suspect that the 2PA intensities are extremely high and when printed displays simply '**********' (as shown in the sample clipped below).

 STATE NO.:         3
 SYMMETRY: a   MULTIPLICITY: 1
 +===========================================================================+
 | EXCI. ENERGY:   0.18542509 a.u.   245.7 nm   5.046 eV      40696.10 cm-1  |
 |---------------------------------------------------------------------------|
 | 1ST PHOTON:    0.09271255 a.u.    491.4 nm     2.523 ev    20348.05 cm-1  |
 | 2ND PHOTON:    0.09271255 a.u.    491.4 nm     2.523 ev    20348.05 cm-1  |
 |---------------------------------------------------------------------------|
 | xdiplen xdiplen         0 <= F       1.61045    F <= 0       0.88143      |
 | ydiplen xdiplen         0 <= F      -0.13247    F <= 0      -0.08192      |
 | zdiplen xdiplen         0 <= F      -4.50098    F <= 0      -0.41418      |
 | xdiplen ydiplen         0 <= F      -0.13247    F <= 0      -0.08192      |
 | ydiplen ydiplen         0 <= F     -13.85306    F <= 0      -7.55444      |
 | zdiplen ydiplen         0 <= F    -515.98627    F <= 0    -241.74319      |
 | xdiplen zdiplen         0 <= F      -4.50098    F <= 0      -0.41418      |
 | ydiplen zdiplen         0 <= F    -515.98627    F <= 0    -241.74319      |
 | zdiplen zdiplen         0 <= F    1713.62847    F <= 0   -6625.56925      |
 |---------------------------------------------------------------------------|
 |                       ROTATIONALLY AVERAGED VALUES:                       |
 |                Transition strengths        Transition rates               |
 | Linear:            **************              -0.480863E-15              |
 | Perpendicular:     **************              -0.317563E-15              |
 | Circular:          **************              -0.316272E-15              |
 +===========================================================================+

I am wondering what can I do during the compilation, or perhaps I could change some values in the source code to allow the proper printing of these values?

Thanks,

Zeer
15
Aoforce and Numforce / Re: NumForce/aoforce : Could not find file <hessian> ?
« Last post by christof.haettig on March 24, 2024, 06:02:29 PM »
Did you check if maybe any of the single point calculations for the distorted geometries failed?
16
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: How to generat file47 for gennbo (NBO7)
« Last post by christof.haettig on March 24, 2024, 06:00:38 PM »
I'm afraid that none of the developers uses gennbo or has it available.
But you could apply for a source code license and implement this feature (see TURBOMOLE web page). We are happy for any help.
17
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: Population analysis new vs old (moloch)
« Last post by christof.haettig on March 24, 2024, 05:57:16 PM »
Alternatively, you can use the proper program for post-processing.
18
Treatment of Solvation Effects with COSMO / Re: Dummy atoms and COSMO
« Last post by christof.haettig on March 24, 2024, 05:53:48 PM »
You are welcome to implement it.
19
Treatment of Solvation Effects with COSMO / Re: Implicit solvation in periodic systems?
« Last post by christof.haettig on March 24, 2024, 05:53:01 PM »
Dear Stefan,

- COSMO is not yet implemented for periodic system in TURBOMOLE
- COSMO is the only continuum solvation model implemented in TURBOMOLE. In addition you can use for some functionalities the atomistic polarizable embedding
- for  the anisotropic tensor please ask in the riper section
- what do you mean with "simulation of electrolytes"?

Best,
Christof
20
Ricc2 / Re: spin orbit coupling between excited singlet and triplet states
« Last post by christof.haettig on March 24, 2024, 05:42:42 PM »
Yes. This has been implemented since some years.
Pages: 1 [2] 3 4 ... 10