Resolves rare memory allocation errors during large-scale vibrational frequency calculations.
The input file structure remains identical to standard Gaussian syntax, ensuring full backward compatibility. Below is a sample input file for a geometry optimization and frequency calculation using a DFT functional in solution:
%Chk=water_opt.chk %Mem=4GB %NProcShared=4 #P Opt Freq B3LYP/6-31G(d) Def2TZVP Water molecule geometry optimization and frequency run 0 1 O 0.000000 0.000000 0.117792 H 0.000000 0.755453 -0.471168 H 0.000000 -0.755453 -0.471168 Use code with caution. Input File Breakdown:
Revision C.01 optimizes shared-memory parallel (SMP) execution. It reduces communication overhead across large multi-core processors, ensuring better scaling for high-core-count AMD EPYC and Intel Xeon servers. 2. Algorithmic Stability and Bug Fixes gaussian 16 revision c.01
Accurate treatment of heavy elements using Effective Core Potentials (ECP). Why Upgrade to Revision C.01?
(including popular functionals like B3LYP). Semi-empirical methods. Molecular mechanics (AMBER, CHARMM). ONIOM hybrid methods for large molecular systems. Key Features and Enhancements in Revision C.01
represents a significant update to the world’s most widely used electronic structure modeling software. Developed by Gaussian, Inc., this revision focuses on improving the efficiency, stability, and range of molecular systems that researchers can model with high precision. Input File Breakdown: Revision C
: Like other Gaussian 16 versions, it includes a proprietary NBO 3.1 module, which may show discrepancies compared to the more recent authentic NBO7 program
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.
Gaussian 16 Revision C.01 maintains the high standard of accuracy required for publishing computational chemistry research. Its focus on efficiency in large system optimization and advanced spectral simulation makes it a reliable choice for research teams investigating everything from organic synthesis to complex inorganic materials. Algorithmic Stability and Bug Fixes Accurate treatment of
Gaussian 16 Revision C.01 isn't just a minor patch; it is a vital update for researchers who require maximum stability and speed. By streamlining the code for modern hardware and ironing out the complexities of advanced electronic structure methods, Revision C.01 ensures that Gaussian remains the gold standard for computational chemistry.
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.