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Escf and Egrad / Re: TDDFT Transition Dipole Reference
« Last post by chris.hol on May 23, 2021, 10:49:07 AM »
Hi, they are calculated with respect to the Cartesian coordinate center.  :)
Escf and Egrad / TDDFT Transition Dipole Reference
« Last post by robagl9695 on May 23, 2021, 01:33:26 AM »
I want to calculate the angle between the transition electric dipole of the first electronic excitation of two molecules, A and B.

In order to do that, I've already performed TD-DFT calculations on both molecules, and extracted from the output the coordinates for both vectors. However, to calculate the angle, I need to know if the transition dipole vector coordinates are calculated and displayed with respect to the Cartesian coordinate center or with respect to the Center-of-Mass of each molecule.

Can someone please clarify this?
Thanks for your answer and your suggestion!

At first sorry, I forgot an important word: I need natural transition orbitals (NTOs) in the correct .wfn-format for Multiwfn.

I have tried egrad with $wfn $exopt 1 but it is still not the same .wfn file which I need.
Furthermore I also tried tm2molden after escf calculation, because Multiwfn normally can deal with these files and create NTOs in a .wfn-file but for this I need an additional .log- or .out-file ("Please input path of Gaussian/ORCA output file or plain text file, electron excitation information will be loaded from this file", from Multiwfn Terminal). I don't have any .log or .out file which works here.

Best regards,
TmoleX - general topics / Re: Add a Functional Shortcut to TmoleX menu
« Last post by Hypersphere on May 21, 2021, 12:23:57 PM »
@uwe: Thank you very much for your helpful reply! In addition to providing the name of the functional, is it also necessary to provide all of the other information about the functional (e.g., exhangename, correlationname, citation, dispersion parameters, etc.)?
TmoleX - general topics / Re: Add a Functional Shortcut to TmoleX menu
« Last post by uwe on May 21, 2021, 11:26:08 AM »
The functionals provided by TmoleX are read from an xml file. Please exit TmoleX and edit the file DFT-functionals.xml which can be found in the installation directory of TmoleX under TURBOMOLE/parameter/
Add a section <functional type="long range corrected"> similar to the entry of wB97X. The field <dftkeyword> contains the name of the functional as it has to be added to the input file in the $dft section.
Restart TmoleX, create a new job and click on the 'Configure functional list' as soon as you enter the Method -> Level of Theory panel. There your functional should be present and can be added to the list of your favorite functionals.
Parallel Runs / Re: SMP and PARNODES?
« Last post by uwe on May 21, 2021, 11:15:28 AM »
Those environment variables are TURBOMOLE only and should not affect any other software.
And yes, you have to set $PARNODES if you want to use more than the default of 2 threads.

the TmoleX installation is by default designed to be used by different users.
To store all your personal settings and configuration of TmoleX (your job templates, the list of projects you have opened, viewer settings, remote machines, list of DFT functionals you want to have quick access to, ...), a directory named BIOVIA_COSMO-RS_TURBOMOLE is created and used in your home directory.

To install both the command-line version of Turbomole and the TmoleX GUI in Linux, I ran the TmoleX_unix-2021_0_1.bin installer. This resulted in a TmoleX2021 directory (in my home directory) that included a TmoleX subdirectory and a TURBOMOLE subdirectory.

However, it also created another directory, "BIOVIA_COSMO-RS_TURBOMOLE" directory in my home directory. Is this the normal, correct way the program should be installed? This BIOVIA directory contains some files and subdirectories not found in the TmoleX2021 directory and vice-versa, but there is also overlap. For example, there are the same template folders in both TmoleX2021 and the BIOVIA directories. Should TmoleX2021 and the BIOVIA directories be consolidated?


you need the excited states density (or the difference density between excited state and ground state density) exported to a wfn file?

Add $wfn to the control file and run egrad - egrad is calculating the excited state density (as it is needed for the TDDFT gradients) and egrad will use the excited state density when generating the wfn file as requested by the $wfn keyword.

Open the resulting wfn file. If the first line says:

SCF/DFT density

then the data is for the ground state density. If the line is:


the data is for the TDDFT density of the excited state you have asked egrad to calculate the gradients for ($exopt).

That's at least what egrad in the current version (7.5) is doing, but it should also work with older versions (not sure how far this feature goes back, actually)...


does somebody can give me a hint or a formular to predict the number of
"start occ. triples ..."-calculations I'll find in the statistics.ccsdf12 file during
the triples-part in between two "start with batch ..." outputs?

Thank you in advance,

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