A simultaneous rigid scan and SAPT analysis


#1

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.
Saeed


#2

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.