ORCA Geometry Optimisation of Water with Molecular Orbitals Visualisation

In this tutorial the how to perform simple geometry optimisations with ORCA 5.0 is explained in a Windows 11 Pro environment. Molecular orbitals are written using input file lines from ORCA Input Library and visualised using ChemCraft.
ORCA: orcaforum.kofo...
ORCA Input Library: sites.google.c...
ChemCraft: chemcraftprog.c...

[@israelekoro8617]

Please can you provide the 3 raw files for Orca 5.0.
I experienced challenge in downloading them because it ends halfway. I will appreciate if you could put them in Google drive to aid easier dowload

[@profadam]

Thanks for the comment but I'm not really sure I'm allowed to do that.

[@altorapier]

I was able to get Avogadro to read the .out file after converting it to UTF-8 using notepad++.

[@profadam]

Thank you for this important information. I'll give you a shout out in the next Orca video!

[@israelekoro8617]

Please how was it done on the notepad?

[@juancamilorodriguezbetanco4079]

Is kind of weird that avogadro 1 and 2 (on windows) are able to real .out files comming from linux orca calculations, but not for windows orca calculations

[@suriyaprasanths1949]

Prof. Adam, the keyword for calculating orbital kinetic energies is giving me error. Is that working for you properly?

[@profadam]

Hi Suriyaprasanth, thank you for your question, which keyword precisely would be causing the problem?