Pitzer

Gaussian g16b01 G4 problem

Gaussian-4 (G4) theory calculations in Gaussian 16 Rev. B.01 can produce erratic results.  A workaround is to use Gaussian 16 Rev. A.03: 

module load gaussian/g16a03

Gaussian 16 Rev. A.03 has been made the default module on all clusters.  A typical symtom is energy blow up in step 8 resulting in an unusually large, erroneous HF/GFHFB2 energy and consequently an incorrect G4 total energy.