A simultaneous rigid scan and SAPT analysis


Dear friends,
Suppose that it is intended to perform a rigid scan over the distance between two interacting monomers and, simultaneously, a SAPT analysis should be done for any point of scan task. How should be the input file?

Any help is highly appreciated.


The manual has an example of how to do scans of potential energy surfaces using the psi4 python module. The example is for a counterpoise-corrected CCSD(T) interaction energy, but you can set up the appropriate options and change the call to psi4.energy() to get a SAPT energy instead.