It seems there is a Born-Oppenheimer diagonal correction (BODC) in PSI3.
Now it is moved to the interface of CFOUR
Is there still any method to obtain PSI3 for doing BODC?
Thank you very much!
PSI3 source is available on GitHub GitHub - psi4/psi3: Psi3 source code..
Personally never used it.
Thanks. I will try! Though I really like to have a binary version
You’re more than welcome to make an issue asking for this to be added to Psi4. Psi3 support is not what the devs want to spend their time on.