Hey,
I have a question: I am investigating a catalytic cycle of a V complex containing 64 atoms (C,H,O,N,S and V) using def2-TZVP basis set and RI-DFT BP86.
Including substrates and products, my systems can be as big as 80-100 atoms and ~2000 basis functions.
I have noticed that MARI-J is faster than standard Ri-J for my system, but now I wonder:
1.) How big is the additional error that MARI-J brings into the calculations, compared to "pure" RI-J?
2.) Can I accept the standard values for MARI-J in DEFINE or do I have to change some parameters? I read something about "f-functions" in the TM tutorial, so I think in def2-TZVP there are a lot of f-Functions, aren't there? so what about the parameters?
Sorry to sound confused
Thanks in advance for you help!