Recent Posts

1

Escf and Egrad / Re: egrad density difference (ed.plt)

« Last post by Helph on April 15, 2024, 09:39:25 AM »

Thank you very much for taking the time to answer 

It's now clear that when dealing with multiple transitions, only visualizing orbitals is not enough. Egrad proves to be more accurate as it considers all contributions involved in a specific excitation.

2

Ridft, Rdgrad, Dscf, Grad / Re: correlation energy in TMHF or Lh12ct-SsifPW9

« Last post by yannickf on April 12, 2024, 01:12:46 AM »

Dear Franz,

Turbomole V7.8.1 should be available for general users now. So, you can now get the energy contributions for local hybrid functionals.

Best wishes,

Yannick

3

Statpt / Re: statpt - geoired.f: lowest eigenvalue is too small

« Last post by jmkormanik on April 09, 2024, 10:29:54 AM »

Hi,

thank you for your response. Cartesian coordinates are usually, unfortunately, unreasonable for a system of this size, ~400 atoms is a lot and convergence easily takes 600+ steps in jobex even in internal redundant coordinates (these systems are sometimes quite far from equilibrium). Do you think that the optimization of Cartesian and internal redundant would then take roughly the same amount of time?

However, if there is no better solution, then this is what we'll have to do - either use Cartesian coordinates only or do several (~50) steps in Cartesian and then try to switch to ired and see if statpt catches on. If not, continue in Cartesian.

Thank you for the response! I was mostly wondering if there's anything else that we missed.

Have a nice day,

jmkormanik

4

Statpt / Re: statpt - geoired.f: lowest eigenvalue is too small

« Last post by uwe on April 08, 2024, 07:20:40 PM »

Hi,

easiest solution is to switch to cartesian coordinates.

Code: [Select]

$optimize
 internal   off
 redundant  off
 cartesian  on
If the internal redundant coordinates show very low eigenvalues (or if they are so low that statpt refuses to use them), they are most likely not more efficient than simply running the optimization in cartesian ones.

5

Statpt / Re: statpt - geoired.f: lowest eigenvalue is too small

« Last post by jmkormanik on April 08, 2024, 04:22:33 PM »

Hello, can anyone help, do you have any insights to offer? Thank you very much.

6

Parallel Runs / Re: Can turbomole run with multiple GPUs?

« Last post by uwe on April 05, 2024, 04:59:12 PM »

Hello,

whether or not multiple GPUs can be invoked and used correctly mainly depends on the version and the capabilities of the compilers that are used for building the binaries. The developer's version of Turbomole, which is build with GNU compiler, does work with multiple GPUs. The official release version, however, was built using NVidia's HPC compiler suite which showed some errors when using more than one GPU.
The latest version of Turbomole (released in 2024, V7.8.1) which used a very recent NVidia compiler release, might work better than older versions. Please send me a personal message and I will try to help. The results of our discussion (whether or not it is running on your system with multiple GPUs) can then be posted here in this thread.

7

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

8

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

9

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!

10

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