Txema’s SCF recipe for Gaussian
Posted by isilanes on October 11, 2006
According to an e-mail by Txema, if you have a Gaussian job whose SCF does not converge, you can try the following:
NoIncFock: Prevents use of Incremental Fock formation
Conver=6: Request a mere 10-6 convergence criterion (whereas the default is 10-9, I believe).
iop(5/22=20): Use DIIS extrapolation, with energy-based mixing. OK, OK, I have no idea what this means, and I use it out of superstition… yeah, sue me.
Other keywords with (in)direct impact on convergence: