Background charges in PsiAPI mode

1

Hello,
I am new to the software and liking it a lot so far. I was running calculations for several weeks and finding the code very useful and flexible. I have a few questions now, and please forgive me if they were explained already (I could not find them after a quick search).

Running calculations using background charges using the

Chrgfield = QMMM()
Chrgfield.extern.addCharge( 5.05881, 6.24500, 0.28003, -0.70717)
psi4.set_global_option_python(‘EXTERN’,Chrgfield.extern)

keywords works well in Psithon mode. However, due to I am interfacing Psi4 with other modules, I need them to run in PsiAPI mode. Is there any way to add background charges using the PsiAPI mode?
Thanks!

2

You can use the ‘-v’ flag in Psithon mode to see the raw Python used.

1 Like
3

Thanks @dgasmith, it worked wonderfully.

4

This topic was automatically closed 60 days after the last reply. New replies are no longer allowed.