Psi4 files for optimization

I want to combine the following two files in order to execute the final script with psi4. How can I do that? (1.6 KB) (33.3 KB)

“combine the following two files” is vague. What specifically do you want?

I would like to create a .py script, containing the information of those previously mentioned .py scripts, in order for the new script to scan the dihedrals and develop the .out file that is wanted. These .py scripts were created from FFParam-GUI, a bio tool for optimizing .str files with high penalty scores.

Are you asking how to do a dihedral scan in Psi4?

Yes, and subsequently an optimization for that dihedral

We have an example of how to do this in the manual. Let us know if anything about that is unclear.