- I want to use AM1 /PM3 or PM6 methods in psi4 can I do it? if I can, how can I do it
- I want to perform PM3 methods for iron. Here is PM3 method’s parameters for iron : https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20403
but I don’t know how to implenet it in psi4?
- Can I use other basis sets from this site: https://www.basissetexchange.org and how?
I really searched this but I couldn’t find. If in tutorial there is something about this please let me know and forgive me to open this topic but I really need this.
Thank you so much …
PSI4 does not support any semi-empirical methods.
The manual section about user basis sets is here and the basis set exchange offers psi4 format (which is basically gaussian format)