Gaussian 16 Revision C.01 May 2026

As of 2025, Gaussian Inc. has not announced a formal "Gaussian 17" or "Gaussian 20". Instead, they have iterated on the Gaussian 16 codebase with revisions C.02, C.03, and D.01 (a minor update for Apple Silicon). However, Rev C.01 remains the last version with extensive HPC testing and widespread community validation.

Given that many journals (e.g., J. Chem. Phys., J. Phys. Chem. A) require reporting the exact Gaussian revision used, citing Gaussian 16 Rev C.01 is still perfectly acceptable and recommended for work done through 2023–2025.

For the future, watch for:

Source: Chemistry Hall (Feature Article) Title: Gaussian 16: New Features and Performance in Revision C.01 gaussian 16 revision c.01

This is widely considered one of the best high-level overviews of the software. It doesn't just list features; it explains why they matter.

Key settings for optimal performance:

export GAUSS_SCRDIR=/scratch/gaussian
export GAUSS_MEMDEF=32768  # MB per process
export OMP_NUM_THREADS=2   # For hybrid MPI+OpenMP
export PGI_ACC_TIME=1      # For GPU profiling

%chk=water_opt.chk
%nprocshared=8
%mem=16GB
#p B3LYP/6-31G(d) EmpiricalDispersion=GD3BJ Opt
Water optimization with D3(BJ)
0 1
O  0.0000  0.0000  0.1173
H  0.0000  0.7572 -0.4692
H  0.0000 -0.7572 -0.4692

#p td=(nstates=10,root=1) b3lyp/6-31+G(d,p) scrf=(pcm,solvent=ethanol)
UV-Vis spectrum of coumarin
0 1
...

Rev C.01 corrects an oscillator strength bug present in Rev A.02 for PCM/TD-DFT.