Multiwfn forum

ripes

Member

Registered: 2023-03-07

Posts: 7

visualize transition dipole moments

Hi everybody,

I am new to the forum though I have been using this fantastic software for some time now.
I wonder if there is an option, which I couldn't find, to visualize transition dipole moments (electric and magnetic).
I am interested in Gaussian and Orca calcualtions, although I know there are troubles with Orca TD outputs.

Thank you for your aattention

Rino Pescitelli

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: visualize transition dipole moments

Dear Rino Pescitelli,

Transition dipole moment can be directly found in output file of TDDFT task of Gaussian or ORCA. To plot it on molecular structure map, you can use VMD via using some drawing commands. Multiwfn provides a VMD script to plot fragment contribution to transition dipole moment, you may find it useful, see Section 4.18.11 of Multiwfn manual.

Best regards,

Tian

ripes

Member

Registered: 2023-03-07

Posts: 7

Re: visualize transition dipole moments

Dear Tian Lu,

thank you for the reply. I undestand that the x,y,z components of TDM are already in the program outputs, still it needs some work to draw them e.g. in GaussView. I think it would be a very useful feature to add in your software.

Best regards

prvnpa4

Member

Registered: 2023-12-26

Posts: 3

Re: visualize transition dipole moments

Dear Prof. Tian Liu,

When I use the Multiwvfn module to decompose the transition dipole moments from an ORCA output file, I encounter the following issue:

Error: TDM is unable to be generated because basis function information is not available! Please carefully read corresponding sections of the manual to make clear which kinds of input files should be used!

Unfortunately, the manual deals only Gaussion output file. Would you please assist me in this regard?

Also, in the ORCA output file, TDM values are printed at the end (TX, TY, TZ). Can I use this values along with the your drawarro.tcl code to directly plot the TDM?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: visualize transition dipole moments

Dear Prof. Tian Liu,

When I use the Multiwvfn module to decompose the transition dipole moments from an ORCA output file, I encounter the following issue:

Error: TDM is unable to be generated because basis function information is not available! Please carefully read corresponding sections of the manual to make clear which kinds of input files should be used!

Unfortunately, the manual deals only Gaussion output file. Would you please assist me in this regard?

Also, in the ORCA output file, TDM values are printed at the end (TX, TY, TZ). Can I use this values along with the your drawarro.tcl code to directly plot the TDM?

Please carefully read Section "3.21.A Basic information about electron excitation analysis module" in Multiwfn manual, which describes files need for various electron excitation analyses.

You can use the command defined in drawarrow.tcl to draw any vector in VMD on molecular structure map.