Txema’s SCF recipe for Gaussian
October 11th 2006
According to an e-mail by Txema, if you have a Gaussian job whose SCF does not converge, you can try the following:
scf(noincfock,conver=6,maxcyc=2025) iop(5/22=20)
Explanation:
NoIncFock: Prevents use of Incremental Fock formationConver=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: QC, VShift, FullLinear.
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