Revision C.01 ((better)) - Gaussian 16

Support for a vast library of functionals, including hybrid (B3LYP, PBE0), range-separated (wB97XD, CAM-B3LYP), and double-hybrid (B2PLYP) functionals. Empirical dispersion corrections (Grimme's GD3 and GD3BJ). High-Accuracy Methods

: Supports a vast array of methods including Hartree-Fock, Density Functional Theory (DFT), and high-level post-Hartree-Fock methods like CCSD(T). Key Improvements in Gaussian 16

While Revision C.01 adds specific technical features, it retains the powerful modeling capabilities of the Gaussian 16 suite : Feature Type Capabilities gaussian 16 revision c.01

Which (e.g., DFT, ONIOM, TD-DFT) will be the primary focus of your research? Share public link

A standout feature of Revision C.01 was the introduction of support for NVIDIA V100 (Volta) and preparation for A100 (Ampere) Support for a vast library of functionals, including

High-level post-HF calculations generate massive temporary files. Ensure the %NoSave and %g09root / %g16root environment variables point to fast local NVMe SSD storage ( GAUSS_SCRDIR ) rather than slow network-attached storage (NAS). 6. Conclusion

From routine geometry optimizations of small organic molecules to the investigation of excited-state dynamics in large systems, Revision C.01 provides a robust and efficient computational chemistry environment. While it remains a premium commercial product with a restrictive license primarily for academic use, its status as the final and most stable version of the Gaussian 16 series ensures it will remain a standard in research groups and on HPC clusters for years to come. Key Improvements in Gaussian 16 While Revision C

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

GPUs under Linux for Hartree-Fock and DFT calculations. This provided a significant performance boost over the P100 support found in earlier versions.