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 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, […]
If you are running Gaussian in shared memory mode (in parallel in a multi-CPU computer, for example), you might get the following error (last line of output file): shmget failed It means that it was not possible to get the amount of shared memory required by the input. This can mean that the computer does […]
Ever have a Gaussian job die with this error?: Omega: Change in point group or standard orientation. It simply means that up to that point the molecule had a certain symmetry (for example, it was planar), and the last optimization step made it jump to another (usually lower) symmetry (for example, bend out of the […]
