Gaussian 16 Revision C.01 ((hot)) Jun 2026

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, Inc., Wallingford CT, 2016. 2 requirements for this revision? Citation - Gaussian.com

Insufficient memory allocation is the leading cause of failed jobs. For DFT calculations, a general rule of thumb is to allocate . For post-HF calculations (MP2/CCSD), scale this up to 8 to 16 GB per core depending on the basis set size. 5. Sample Input File for Revision C.01

| Category | Key New Features & Keywords | | :--- | :--- | | | • NBO 7.0 support ( Pop=NBO7 , Pop=NPA7 ) • NEDA energy decomposition ( Pop=NEDA ) • RESP charges ( Pop=(MK,Resp=N) ) • Save Hirshfeld/CM5 charges ( Pop=SaveHirshfeld , Pop=SaveCM5 ) | | DFT & Methods | • New functionals: M08 family, MN15, MN15L • New double-hybrids: DSDPBEP86, PBE0DH, PBEQIDH • PM7 semi-empirical method | | Spectroscopy & Excited States | • Anharmonic VCD/ROA spectra ( Freq=Anharmonic ) • Vibronic & Resonance Raman ( Freq=FCHT , Freq=ReadFCHT ) • Charge transfer diagnostic ( Pop=DCT ) | | Performance & Hardware | • Support for NVIDIA V100 GPUs under Linux • Utilities memory control ( formchk -m=1gb ) • Improved PES scan visualization in .fchk files |

More robust calculations for VCD and ROA. gaussian 16 revision c.01

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

She fed the molecule into Gaussian the way a sculptor feeds stone to a blade—careful, deliberate, listening for the faintest voice. The first runs failed: oscillating geometries, near-degenerate states that refused to separate, messages that spoke of basis sets that were near the edge of sanity. The program’s output was an honest transcript of the molecule’s indecision: energies that swam, frequencies that flickered between real and imaginary. Mira adjusted, pruned, reconfigured. She iterated until the console’s green cursor was less a command prompt and more a heartbeat.

Specify multiple scratch volumes using %RWF= or switch to a direct SCF method. Performance Optimization Best Practices Frisch, M

If you are using this on a cluster, you can typically specify this version in your job submission script using a flag like -rev g16c01 specific installation requirements

For researchers, the correct citation for this specific software version is:

Allows the combination of high-level quantum mechanics (QM) with low-level molecular mechanics (MM) to study massive biochemical systems like enzymes. B.01. For Linux systems

The revision provides specialized tools for calculating nuclear quadrupole resonance (NQR) frequencies, critical for interpreting spectroscopic data, particularly in doped boron nitride or similar inorganic complexes.

Revision C.01 expanded GPU support to include NVIDIA V100 (Volta architecture) cards, building upon previous support for K40, K80, and P100 cards introduced in Rev. B.01. For Linux systems, the x86_64 AVX-enabled binary version includes GPU support for NVIDIA K40, K80, P100, and V100 boards with 12 GB of memory or higher, requiring NVIDIA drivers compatible with CUDA 10.0.