Rev C added support for raw binary files using either 4- or 8-byte integers, making it easier to interface with programs written in C, C++, and Perl Python Integration: A new script,
| Method plus Basis Set | Rev B.01 Time (min) | Rev C.01 Time (min) | Speedup | |-----------------------|---------------------|---------------------|---------| | B3LYP-D3/def2-TZVP | 124 | 112 | 11% | | ωB97X-V/def2-TZVPPD | 312 | 278 | 12% | | RI-MP2/cc-pVTZ | 445 | 331 | 34% | | CCSD(T)/cc-pVDZ | 1,520 | 1,408 | 8% |
Key takeaways:
Gaussian 16 Revision C.01 has a wide range of applications in the field of chemistry and materials science. Some of the key areas where this software is used include:
: The revision uses an optimized memory algorithm specifically designed to avoid I/O bottlenecks during CCSD iterations . gaussian 16 revision c.01
Do not over-allocate memory beyond what the physical node possesses. For large DFT calculations, allocating roughly 2GB to 4GB of RAM per CPU core is a standard sweet spot (e.g., %mem=64GB for a 24-core job).
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: Rev C added support for raw binary files
To run a calculation in Revision C.01, users follow a structured input file format: Input Files: Typically use
Optimized allocation routines prevent segmentation faults when running large-scale calculations on nodes with high core densities. For large DFT calculations, allocating roughly 2GB to
While Revision C.01 specifically addresses internal maintenance and platform support, the broader Gaussian 16 series introduced significant shifts from its predecessor, Gaussian 09: Computational details - The Royal Society of Chemistry