Gaussian 16 Revision C.01 〈99% Updated〉

The revision expanded the library of density functional theory methods with five new functionals: M08HX, MN15, MN15L, PW6B95, and PW6B95D3. These additions provided researchers with more options for accurately modeling various chemical systems. Furthermore, new double-hybrid methods were added, including DSDPBEP86, PBE0DH, and PBEQIDH, which combine DFT with perturbative correlation for improved accuracy.

While Revision A and B focused on introducing new theoretical models, Revision C.01 heavily prioritizes software optimization, memory management, and seamless integration with external visualization tools like GaussView 6. 2. Key Enhancements and Bug Fixes in Revision C.01

: Corrected minor parsing bugs associated with complex, multi-step job inputs containing user-defined non-standard basis sets.

Always match your input file parameters to your physical hardware. Use the %NProcShared directive to specify the number of CPU cores. %NProcShared=16 %Mem=32GB Use code with caution. Leveraging GPU Acceleration gaussian 16 revision c.01

The software requires a minimum of 8 GB RAM, a 64-bit processor, and a compatible graphics card. For more information on system requirements and purchasing options, visit the Gaussian, Inc. website.

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.

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

| 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 |

Gaussian 16 Revision C.01 is available for Linux, Windows (as Gaussian 16W), and macOS. It requires: A 64-bit operating system.

Gaussian 16 Revision C.01: Advancing Molecular Quantum Chemistry While Revision A and B focused on introducing

Even with the stability improvements in Revision C.01, you may encounter routine execution errors:

Users upgrading to Revision C.01 from older versions (like Gaussian 09) will still benefit from the core Gaussian 16 advancements that this revision polishes: