Author Topic: Problems generating plt files for nto orbitals (ricc2)  (Read 4050 times)

doritsh

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Problems generating plt files for nto orbitals (ricc2)
« on: May 05, 2020, 07:28:43 PM »
I am trying to generate the natural transition orbitals as plt files using turbomole (with ADC(2)).
I have inserted into the control file: $pointval nto 1-5
I have tried to use the ricc2 module, or ricc2 -proper as suggested by the manual. The calculations run smoothly, but the plt files are not created. I also tried using the proper module as described in the manual (proper --> mos --> ntos), but this option generates different files, but not plt files. I need to plot the natural transition orbitals. The manual suggest to create plt files and open them with gOpenMol.
I am using Turbomole version 7.3.
Do I need another keyword in the control file? I could not find any explanation what is wrong with my input.

christof.haettig

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Re: Problems generating plt files for nto orbitals (ricc2)
« Reply #1 on: July 06, 2023, 02:27:21 PM »
I'm not sure what was implemented for the plotting of NTOs in 7.3.
But in more recent versions of proper you can plot them and with the format option in the menu grid you can select different output formats, including the plt format.