Gaussian 16 Revision C.01 Jun 2026

Resolved convergence issues when using the Polarizable Continuum Model (PCM) with highly charged or irregular molecular structures.

Beyond performance, Rev. C.01 brought significant functional upgrades to streamline complex modeling tasks.

Here's a simple example of a Gaussian 16 input file for optimizing the geometry of a water molecule using B3LYP/6-31G(d):

functions) during post-HF (MP2, CCSD) and TD-DFT calculations. This allows heavy jobs to run to completion without unexpected mid-calculation crashes. Multi-Layer ONIOM Fixes gaussian 16 revision c.01

Revision C.01 addressed several technical "papercuts" that hindered large-scale cluster performance: Linda 9.2 Requirement: Note that Revision C.01 requires

While Gaussian 16 supports GPU acceleration (NVIDIA Tesla and Ampere architectures) for specific calculations like HF and DFT energies/gradients, users should verify compatibility metrics. Revision C.01 maintains support for NVIDIA CUDA, though certain post-Hartree-Fock methods (like MP2 or CCSD) still rely purely on CPU architectures. Best Practices for Upgrading and Installation

The headline feature of Gaussian 16 Revision C.01 is its formal, native support for graphic processing units. Here's a simple example of a Gaussian 16

The software continues to push the boundaries of what is "computable" for standard research labs. CASSCF Performance

Mick Philpott’s Blog (and similar computational chemistry blogs) Topic: Comparing Gaussian 16 C.01 to ORCA 5.0

electronic structure modeling software, released in approximately Revision C

By providing a comprehensive overview of Gaussian 16 Revision C.01, we hope to facilitate the use of this powerful software package and enable researchers to perform accurate and efficient computational chemistry studies.

Gaussian 16 Revision C.01 is available for Linux, Windows (as Gaussian 16W), and macOS. It requires: A 64-bit operating system.

The Quantum Mechanics/Molecular Mechanics (QM/MM) tool allows users to model massive biomolecules (like enzymes) by treating the active site with high-level QM accuracy and the surrounding environment with fast MM force fields.

Improved robustness in geometry optimizations and frequency calculations.

CCL (Computational Chemistry List) Archives / Gaussian Help Blogs Topic: Hidden Defaults in G16 C.01