Gaussian 16 Revision C.01 May 2026

Gaussian 16 Revision C.01 is a significant incremental update to the flagship electronic structure modeling suite, primarily focused on expanding high-performance computing (HPC) capabilities and refining data management for large-scale calculations. Key Performance & Hardware Enhancements

Volta GPU Support: Revision C.01 introduced official support for NVIDIA V100 (Volta) GPUs under Linux for Hartree-Fock and DFT calculations. It also includes general performance optimizations for previously supported GPU types like the P100.

Parallel Efficiency: Improvements were made to parallel performance on systems with high core counts. It requires an upgrade to Linda 9.2 for network parallel processing; earlier versions of Linda are strictly incompatible with this revision.

Memory Management: Utilities such as formchk gained a new -m command-line argument, allowing users to explicitly specify the memory available to the utility (e.g., formchk -m=1gb). New Computational Features & Refinements

ROA Reporting: Raman Optical Activity (ROA) invariants for vibrational modes are now printed only when normal mode derivatives are specifically requested, rather than by default, reducing unnecessary output clutter.

Enhanced Data Export: Support was added for raw binary files using 4- or 8-byte integers, facilitating easier interfacing with external analysis tools.

Expanded Matrix Files: The revision adds detailed information to the matrix element file, including results from ONIOM layers, optimization trajectories, and AO two-electron integrals/derivatives. Summary of Revision Changes Status in Rev. C.01 GPU Support Adds NVIDIA V100; improves K40, K80, P100 Linda Dependency Mandatory upgrade to Linda 9.2 for parallel jobs Interface Tools Supports raw binary output and 8-byte integers Utility Memory New -m flag for manual memory allocation in utilities

For official documentation and technical specifications, you can refer to the Gaussian 16 Release Notes or the detailed Available Binary Versions guide.

Gaussian 16 Revision C.01 is a maintenance and performance update for the Gaussian electronic structure modeling suite. This specific revision focuses on improving parallel efficiency and expanding hardware compatibility, particularly for High-Performance Computing (HPC) environments. Key Performance and Algorithm Improvements

Revision C.01 introduced several refinements to calculation efficiency:

Parallel Efficiency: Significant improvements were made to parallel performance on systems with large numbers of processors.

Linda Parallelism: The update established dynamic task allocation as the default for Linda workers, which helps balance workloads more effectively across network-parallel clusters. gaussian 16 revision c.01

Memory Optimization: The revision uses an optimized memory algorithm specifically designed to avoid I/O bottlenecks during CCSD iterations.

GEDIIS Algorithm: Multiple enhancements were applied to the GEDIIS optimization algorithm to improve geometry convergence.

CASSCF Scaling: Active space calculations were improved to make spaces of up to 16 orbitals feasible for larger molecular systems. Hardware Support and Compatibility

A major highlight of Revision C.01 is its expanded support for modern hardware:

GPU Acceleration: This revision introduced official support for NVIDIA V100 (Volta) GPUs on Linux systems.

Network Parallelism: Utilizing network parallel features in Revision C.01 requires Linda 9.2; older versions are incompatible with this revision.

Instruction Sets: Binaries are often specifically built for AVX2-enabled platforms to leverage modern CPU vector instructions. Proper Citation

When publishing research using this specific build, the Official Gaussian Citation should reflect the revision:

Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H. et al. Gaussian 16, Revision C.01, Gaussian, Inc., Wallingford CT, 2016. 2 requirements for this revision? Citation - Gaussian.com

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, Gaussian.com Gaussian 16 Rev. C.01/C.02 Release Notes | Gaussian.com

The standard citation for Gaussian 16, Revision C.01 is required for any published work using this specific version of the software. You should format the reference as follows: Gaussian 16 Revision C

Gaussian 16, Revision C.01, M. J. Frisch et al., Gaussian, Inc., Wallingford CT, 2016. Key Technical Details for Revision C.01

If you are setting up or configuring this version, note these specific requirements:

Linda Requirement: Starting with Revision C.01, Linda 9.2 is required for network parallel processing; older versions are incompatible.

GPU Support: This version supports NVIDIA K40, K80, P100, and V100 boards (12 GB+ memory) and requires CUDA 10.0 drivers.

Architecture Support: Supported on x86_64, IA32, Power, and ARM architectures across Linux, AIX, and MacOS.

For more detailed technical documentation, please visit the Official Gaussian Citation Page or review the Binary Version PDF. Citation - Gaussian.com

5.1. Supported Platforms

Gaussian 16 Rev C.01 officially supports:

Linux x86_64 (Red Hat Enterprise, CentOS, Ubuntu LTS, SUSE)
Windows 10/11 (via Windows Subsystem for Linux, WSL2 – but limited performance)
macOS (Intel and Apple Silicon via Rosetta, though not recommended for heavy jobs)

6. Checking Your Revision

Run once to confirm:

g16 < /dev/null | grep "Revision"

Output: Gaussian 16: Rev C.01

Summary of Key Features in Rev C.01 (For your own post)

If you are writing a blog post about this version, here are the "headlines" you should cover:

New Density Functionals: Support for newer functionals like ωB97X-V and others that are better suited for non-covalent interactions.
Vibrationally Averaged Properties: C.01 added capabilities to calculate properties like nuclear magnetic shielding tensors averaged over vibrational states (a big deal for matching theory to NMR experiment).
SMD Solvent Model Updates: Improvements to the Solvation Model based on Density (SMD), making solvation energy calculations more accurate for exotic solvents.
ONIOM Improvements: Better handling of QM/MM boundaries for biological systems.

Where to look next: If you want the primary source, the official Gaussian 16 Revision C.01 Release Notes (hosted on gaussian.com) are the best technical read, but for a "human" read, searching for "Gaussian 16 vs ORCA benchmark" or "G16 GPU performance" on computational chemistry blogs yields the most lively discussions. Linux x86_64 (Red Hat Enterprise, CentOS, Ubuntu LTS,

Gaussian 16, Revision C.01 a specific maintenance update of the Gaussian 16

electronic structure modeling software, released in approximately

. It is widely used by chemists and physicists for quantum mechanical calculations including geometry optimization, frequency analysis, and electronic transition modeling. Citation Information

When reporting results obtained with this specific version, the official citation should be formatted as follows: Gaussian.com 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. Hogan, M. Hada, M. 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. Software Characteristics Citation - Gaussian.com

Based on your query, "Gaussian 16 Revision C.01" refers to a specific version of the Gaussian software package.

Here are the key details:

Software: Gaussian 16
Revision: C.01
Release Year: Approximately 2019
Significance: This is a major, stable release that introduced several important features and fixes over previous revisions (A.03, B.01, etc.).
Predecessor: Gaussian 09 (Revision D.01, E.01)
Successor: Gaussian 16 Revision C.02 (minor update), then Gaussian 16 Revision D.xx, and later Gaussian 16 Revision E.01 (2024+)

Key features introduced or stabilized in Rev C.01 include:

AI (Analytical Integrals) for ECPs and some DF- methods
ONIOM improvements with electronic embedding
SMD solvation model refinements
TD-DFT gradients for double-hybrid functionals
Many bug fixes from Rev B.01

Common usage in scientific citations:
You will see papers citing:

Gaussian 16, Revision C.01, M. J. Frisch, et al., Gaussian, Inc., Wallingford CT, 2019.

Note on licensing:
If you are looking for the actual software, it is commercial and requires a license from Gaussian, Inc. If you are a student or researcher, check if your university has a site license.

Are you looking for:

How to cite it?
Differences between Rev C.01 and Rev B.01?
Installation notes?
Known bugs in Rev C.01?

5. Common Pitfalls & Fixes in C.01

Memory errors: Use %mem=32GB (not more than physical RAM).
Scratch full: Set %save and clean $GAUSS_SCRDIR after runs.
Link0 commands:
```
%chk=job.chk
%nprocshared=16
%mem=64GB
```
Restarting jobs: Use %restart (works reliably in C.01).

7. Known Differences from Rev B.01

DFT-D3 default damping changed to Becke-Johnson if GD3BJ used.
CIS/TD-DFT gradients for larger systems more stable.
CCSD(T) (EOM-CCSD, etc.) less prone to disk I/O errors.