Gaussian 16 Revision C.01 <Editor's Choice>

For macOS, 64-bit versions of Gaussian 16 Rev. C.01 are fully compatible with macOS Catalina and later versions. All site licenses covering macOS are for the 64-bit version, ensuring continued functionality.

5. Performance Benchmarks: Revision C.01 vs. Prior Revisions

Specific fixes were implemented for generating internal coordinates in molecules with long linear chains, which often caused convergence issues in earlier versions. 4. Parallel Efficiency and Bug Fixes

: Maps chemical reaction pathways and searches for reaction barriers.

Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. gaussian 16 revision c.01

: The Self-Consistent Reaction Field (SCRF) methods, including the Polarizable Continuum Model (PCM), feature tightened internal thresholds. This prevents structural oscillations during long-range solvent-mediated transitions. Enhanced ONIOM Implementations

Released by Gaussian, Inc., Revision C.01 is a maintenance and enhancement update for the Gaussian 16 program suite. It is designed to run on a variety of architectures, including Linux, Windows, and macOS, with a strong focus on utilizing parallel computing (via Linda) for large-scale systems. Its core functionality includes:

Users should replace "Revision C.01" with the specific revision identifier they actually use.

You will see papers citing:

: Optimized for x86_64 architectures (Red Hat Enterprise Linux, CentOS, Ubuntu).

Efficient calculation of excited states and electronic spectra.

A significant addition within this NBO7 integration is the inclusion of the Pop=NEDA keyword. This command performs Natural Energy Decomposition Analysis (NEDA) using NBO7, which enables the decomposition of interaction energies into distinct physical components such as electrostatic, polarization, and charge transfer terms.

Enhanced parallel efficiency allows for faster computation on modern multi-core processors. For macOS, 64-bit versions of Gaussian 16 Rev

is not just another incremental update; it is the culmination of years of bug fixing, performance tuning, and methodological refinement. Whether you are calculating the activation barrier of an enzymatic reaction, simulating the UV/Vis spectrum of a novel dye, or performing high-throughput screening of metal-organic frameworks, Rev C.01 delivers the reliability and speed that computational chemists demand.

: Simulates molecules in various electronic configurations.

If your group runs hundreds of jobs weekly, migrating from an older revision requires validation. Follow this checklist:

Perhaps most importantly for users migrating from Revision B.01, a critical issue related to the Gaussian-4 (G4) thermochemistry protocol was resolved. Users had reported erratic results for G4 calculations in the B.01 revision. The recommended fix was to use either the older Revision A.03 or the newer Revision C.01, highlighting the C.01's status as a crucial stability update. is not just another incremental update