Getting diagonal correction of Born-Oppenheimer approximation from PSI3

#1

Hi,
It seems there is a Born-Oppenheimer diagonal correction (BODC) in PSI3.
https://onlinelibrary.wiley.com/doi/10.1002/jcc.20573
Now it is moved to the interface of CFOUR
CFOUR

Is there still any method to obtain PSI3 for doing BODC?

Thank you very much!

Diagonal Born-Oppenheimer correction
#2

PSI3 source is available on GitHub GitHub - psi4/psi3: Psi3 source code..
Personally never used it.

#3

Thanks. I will try! Though I really like to have a binary version :slight_smile:

#4

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.