How to Save Localized Orbitals?

How To
#1

I am currently working on a calculation in Q-Chem involving localized orbitals. After performing orbital localization, I noticed that the localized orbitals are only displayed in the output file, but they are not saved to the FCHK file or any other file that can be used for subsequent calculations.

I checked the Q-Chem manual but couldn’t find clear instructions on how to save the localized orbitals in a format that can be reused. My goal is to use these localized orbitals as input for a second calculation.

Additionally, I would like to know if it is possible to convert between FCHK files and “save” folder in Q-Chem. If such a conversion is feasible, could you please provide guidance or examples on how to perform it?

Any advice or suggestions would be greatly appreciated.

Thank you very much for your help!

#2

Could you please post a minimal input using the preformatted text (</>) option, so we can double check?

#3

We added “BOYSCALC 1” in the $rem module.

  1. Can Q-Chem save localized orbitals to fchk and the “save” folder? If so, could you provide a simple example?
  2. Is there a way to convert between fchk and the “save” folder? If so, could you also provide an example?
#4

Recent versions of IQmol should be set up to visualize both Boys and canonical MOs, if you set GUI = 2.