Gaussian 16 Revision C.01 Jun 2026

The default memory allocation is 800 MB, but users can request more using the

The software predicts the binding pocket interactions of small molecule inhibitors. Accurate gas-phase and explicit/implicit solvent calculations allow for the precise evaluation of molecular electrostatic potentials (MEP). Materials Science

: 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. gaussian 16 revision c.01

The standout feature of Revision C.01 is its optimization for . It includes improved algorithms for DFT (Density Functional Theory) and HF (Hartree-Fock) calculations, specifically targeting the reduction of I/O bottlenecks. This means it handles molecules with hundreds of atoms much more fluidly than previous versions. 2. New Functional Support

On high-performance computing clusters, the revision is typically accessed via module systems. For example, the Center for High Performance Computing at the University of Utah offers three versions: legacy (pre-SSE4.2), SSE4 (for older nodes), AVX (for standard nodes), and AVX2 (for newer nodes). Users are advised to select the optimal version for their hardware to maximize performance. A typical environment setup command is module load gaussian16/AVX.C01 . The default memory allocation is 800 MB, but

Based on your query, "" refers to a specific version of the Gaussian software package.

: One of the headline features was official support for Natural Bond Orbital (NBO) 7.0 through an external interface. This allowed users to directly perform advanced population analyses within their Gaussian workflow using keywords like Pop=NBO7 and Pop=NPA7 . Furthermore, the Pop=NEDA keyword was introduced to perform Natural Energy Decomposition Analysis (NEDA), offering a new way to analyze interaction energies between molecular fragments. This built on the support for older P100

When reporting results obtained with this specific version, the official citation should be formatted as follows: Gaussian.com Gaussian 16, Revision C.01

Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, ... [and others]