Author Topic: RICC2 NTOs visualization with TMOLEX or others  (Read 1035 times)

marilu98

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RICC2 NTOs visualization with TMOLEX or others
« on: June 13, 2024, 01:47:11 PM »
Dear all,

I successfully obtained the nto_occ and nto_vir files associated with excited state n from an RI-CC2 calculation (i.e from a file CCRE0-n--m---s type). I would like to visualize them. I performed the calculation on an HPC without passing through TMOLEX.

Is it possible to obtain a molden file for NTOs ? How can I proceed to visualize them on TMOLEX ?

Thank you very much in advance for your help

Kind regards,
Marilu

uwe

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Re: RICC2 NTOs visualization with TMOLEX or others
« Reply #1 on: June 21, 2024, 05:01:44 PM »
Hi,

call proper in the directory where your job did run. Create NTOs by
  • first, enter the mos menu and then enter 'nto' there. The list of excitations is shown and you are asked to specify for which excited state you want to generate NTOs for. The NTOs are then written to disk. proper will also print to the screen how many NTOs are contributing to which amount
  • then 'end' proper, not quit, so you will go back to the main menu again.
  • there, enter 'grid' to get into the menu which is taking care of generating 3D grid data for a lot of properties
  • one of the options in the grid sub-menu is 'nto'. It needs as option which (how many) NTOs to generate, e.g. 'nto 1-5' will create the first 5.
  • the 3D grid files are written to disk, default format is plt and can be opened in TmoleX or VMD. You can also ask for cube format before generating the NTOs for other viewers.