Gaussian 16 Revision C.01 is a specific maintenance release of the Gaussian 16 software suite, which is the industry-standard package for electronic structure modelling and computational chemistry. Released by Gaussian, Inc. in approximately 2016–2017, Revision C.01 serves as a stable, refined version of the G16 series, incorporating various performance optimizations and bug fixes over previous iterations like Revision A or B. Core Capabilities

While not a "release note," many computational chemists write comparative blogs when new revisions drop.

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
Water molecule optimization O H 1 0.96 H 1 0.96 2 104.5

2.1. Density Functional Theory (DFT)

  • New functionals added: Rev C.01 includes up-to-date Minnesota functionals (M06-2X, M06-L) with corrected parameters for thermochemistry. Also, the ωB97X-V range-separated functional (with VV10 nonlocal correlation) is fully supported.
  • Improved SCF convergence: New default convergence criteria for DIIS (Direct Inversion in the Iterative Subspace) reduce oscillations in highly correlated systems like transition metal complexes.
  • Self-consistent GW (scGW) : A beta implementation of single-shot GW (G0W0) and self-consistent GW for band gaps in molecular systems—unique to Rev C.01.

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