TURBOMOLE Modules > Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools

[HowTo] Generate NTOs from TDDFT

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shafikoff:
Dear Uwe,

I have tried a number of tricks to make Tmolex to read those .plt format NTO files, including changing them to .plv. Tmolex does not see the files. The only way is to first rename the td.plv to smth else, and then name the .plt file as td.plv. This works, I think because Tmolex initially sees the original td.plv file in the directory. Any other names or extensions do not work. This is the Windows version of Tmolex2023. If there is any way to send the file(s) and you are interested in it, I could send you a .plt file or the whole job directory so you could see it yourself.

I tried to open the .plt files with plotviewer of COSMObuild, as you suggested, and it  indeed seems to work. Need to explore it a bit more. Thank you!

Best regards,
Marsel

shafikoff:
Hello,

I was looking for a "feature request" branch in the forum but could not find such and therefore will put it here.
It would be really helpful and convenient if NTOs could be generated in the .molden format files containing both molecular geometry and the densities, instead of .plt
Then for analysis and visualization one could use any visualization program that works with .molden files.

Thanks

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