Gaussian 16 Revision C.01 Jun 2026

The following real-world benchmarks offer insights into the capabilities of Rev. C.01.

: Gold-standard accuracy using CCSD, CCSD(T), and EOM-CCSD for excited states. 2. Geometry Optimization and Transition States

: Introduced GauOpen support for raw binary files using 4- or 8-byte integers . It also added information regarding ONIOM layers and optimization results to matrix element files . gaussian 16 revision c.01

is a landmark update to the industry-standard electronic structure modeling software developed by Gaussian, Inc. . This specific maintenance release introduces profound performance enhancements, expanding native support for specialized GPU architectures and rewriting backend network protocols.

Accurate handling of heavy elements using Effective Core Potentials (ECPs) and Douglas-Kroll-Hess (DKH) relativistic corrections. 4. Hardware and Platform Compatibility The following real-world benchmarks offer insights into the

Revision C.01 bringsSeveral critical upgrades to the G16 ecosystem:

Because Rev. C.01 minimizes numerical noise through cleaner integration routines, the resulting vibrational frequencies are more precise. This directly impacts the calculation of zero-point vibrational energies (ZPVE), thermal corrections, entropy, and Gibbs free energy, leading to more accurate predictable thermodynamic data. 5. Summary of System Requirements is a landmark update to the industry-standard electronic

: In terms of performance, the most significant hardware addition was official support for NVIDIA V100 GPUs (Volta architecture) for Hartree-Fock and DFT calculations under Linux. This built on the support for older P100 GPUs introduced in Rev. B.01.

By default, Gaussian calculations generate several temporary files to manage data. One of these is , which is crucial for certain post-processing tasks. A known issue in Rev. C.01 was that this file was not generated by default . This behavior was actually a bug, not an intended feature.

Continued support for cutting-edge density functionals, including dispersion corrections (GD3BJ), which are crucial for accurately modeling non-covalent interactions. Typical Applications of Gaussian 16 C.01