axeljr7 wrote:

One more thing I would like to add: When I use the method to study interactions between two molecules, it works, but when I use it to study the interaction of a specific atom in molecule 1 and a specific atom in molecule 2 (declared in the fragment.txt), it doesn't seem to work. Are there any solution?

sobEDA is not used to study interatomic interaction, but aims at studying interfragment interaction (like other conventional energy decomposition analysis methods, e.g. SAPT).

thanks for your reply. My question is that, can each one of the fragments be covalently bonded to some other atoms (like what F-SAPT allows)?

One more thing I would like to add: When I use the method to study interactions between two molecules, it works, but when I use it to study the interaction of a specific atom in molecule 1 and a specific atom in molecule 2 (declared in the fragment.txt), it doesn't seem to work. Are there any solution?

sobEDA is not used to study interatomic interaction, but aims at studying interfragment interaction (like other conventional energy decomposition analysis methods, e.g. SAPT).

In principle sobEDA analysis may be used in combination with ORCA, but currently I don't have time to write the corresponding script...

Best,

Tian

MultiWFN gets more and more useful. I find the sobEDA analysis quite interesting. I also appreciate your efforts for producing a very detailed description and even scripts. These scripts are meant to work with gaussian. Unfortunately I do not have access to gaussian. I was therefore wondering if it would be possible for you to provide a script that uses orca?

Kind regards,
Michael