Author Topic: visualizing natural orbitals  (Read 5679 times)

patrikrydberg

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visualizing natural orbitals
« on: October 23, 2007, 07:15:34 pm »
Anyone care to suggest how one can visualize natural orbitals after they have been generated? I can't create plt-files of these orbitals (using turbomole 5.9) and I cannot find any software in which I can import the natural orbitals file.

Regular orbitals and spin densities are no problem with molden or by generating plt-files with $pointval  in the control file

uwe

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Re: visualizing natural orbitals
« Reply #1 on: October 24, 2007, 03:19:57 pm »
Hello,

the natural file has the same syntax as the usual orbital files (mos for closed shells or alpha/beta for unrestricted calculations). The easiest way to visualize them is to use them as closed shell orbitals and then to plot them as plt files.

You could do that either completely by hand, i.e. copy the natural file to mos, change the keyword, remove $uhf from the control file, add $closed shells and $pointval mo N-M.

An easier way without much of control-file editing is to:

  • create a new directory and copy all files in there
  • call define and accept everything until you can enter the 'MOLECULAR ORBITAL DATA' menu
  • in there, just do an eht guess and give a total charge that results an even electron number
  • define will propose a closed shell occupation - just accept that
  • go to the end of define the usual way, you do not have to change anything here any more
  • copy the file natural to mos
  • edit the file mos now, change the keyword

         $natural orbitals

         to

         $scfmo    

         and add the usual

         $pointval mo N-M

         keyword to plot the natural orbitals you like.
  • finally, call ridft -proper or dscf -proper (for a non-RI calculation)

In the end you will get the natural orbitals as usual MO plt files.

NOTE: the energy ordering of the natural orbitals goes from highest to lowest energy, while the numbering in $pointval goes from lowest to highest energy. Hence, if you plot mo 1-2, you will get the last two natural orbitals (those with lowest energy), and the file names will have the same numbering as the orbitals in the natural file (not 1a.plt and 2a.plt).

Regards,

Uwe

patrikrydberg

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Re: visualizing natural orbitals
« Reply #2 on: October 25, 2007, 01:55:51 pm »
Thanks, by using your "easier way" until changing the keyword in the mos file and then running tm2molden I can now view the orbitals in Molekel with nice results.

mansaribhu

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Re: visualizing natural orbitals
« Reply #3 on: October 16, 2017, 11:54:48 am »
Dear Sir/Madam

I do not have TURBOMOLE software but I want to calculate spin natural orbitals. If you have any solutions please help me.

--regards--
M. Ansari