Not able to visualize molecular orbitals from orca output

General Discussion Support
1

I have computed molecular orbitals for water molecule in ORCA and not able to visualize the same in avogadro version 1.93.0-2-gf4e4606 with open babel version 3.1.0. my input file is given bellow:

! B3LYP def2-SVP Opt PAL8

%output
Print[P_Basis]2
Print[P_MOs]1
end

*xyz 0 1
O 0.000000000 0.000000000 0.000000000
H 0.000000000 0.759337000 0.596043000
H 0.000000000 -0.759337000 0.596043000
*

link for the output file is:

https://www.dropbox.com/sh/5qvuqkmq2iixnue/AAD-xgeJ0KKFBlyBuxQUnBTla?dl=0

Currently, I am using Ubuntu 20.10.

Kindly help me how to visualize the MOs.

2

I generally use orca_2mkl basename -molden to generate a Molden file.
(I’d like to see support for mkl files too, so help welcome.)

3

sorry if it’s a little bit outdated topic (traced it from another one), but do you use this command in orca or an input file? I’m trying to visualize MO in Avogadro from orca’s output but it doesn’t work. I used chemcraft to confirm if MOs are in the file, but chemcraft’s interface is not the most user friendly, so I’d like to visualize MOs in Avogadro like I did for my quant. chem course.

4

It’s probably better to start a new thread than one ~3 years old.

It always helps to know:

  • what version of Avogadro are you using? For example, the latest release is 1.99
  • what operating system?
  • can you post an example file?
  • what do you mean by “it doesn’t work”?

For example, Avogadro 1.99 doesn’t have the same “orbital table” as Avogadro v1.2. To create MO surfaces, you currently need to go to Analysis ⇒ Create Surfaces…

(The orbital table will be back for the final 2.0 release.)