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Viewing MOs from ORCA output files


#1

Hi, I am currently using the Avogadro version 1.2.0 with ORCA support. I am having trouble viewing the orbitals from an ORCA output file.

The input files looks like the following:

! NOITER UKS NormalPrint def2-TZVPP def2-TZVPP/J MOREAD
%pal nprocs 6 end
%maxcore 2000
%moinp “SPE.gbw”
%output
Print[P_MOs] 1
Print[P_Basis] 2
end

  • xyzfile 1 2 SPE.xyz

I know that the keywords “NormalPrint” and the %output block containing “Print[P_MOs] 1” and “Print[P_Basis] 2” were necessary for some other users to get Avogadro to show the MOs for their molecule, but I don’t know which version they are using.

Please let me know what I need to add to my input file in order to utilize this feature of Avogadro for calculations from ORCA. The molecule that I’m trying to visualize the MOs for is quite large (~ 800 Da). Does the size of the molecule matter?


#2

What would help more than the input file is the output files.

I admit I don’t use ORCA much at the moment, but I think the important questions are:

  • Can you visualize orbitals from other ORCA calculations (e.g., methane or water)?
  • Can you post the output files?

#3

Hi,

The problem lies in the extension of the output file generated by the cluster. We just have to change the output file from ***.log to ***.out in order for Avogadro to recognize the file for rendering.

There shouldn’t be anymore trouble.

Thank you for your time.
Phan


#4

That’s kinda weird. I’ll take a look at that part of the code to make sure it looks for both *.log and *.out files.