Gaussian 16 Revision C.01 Jun 2026

A standout feature of Revision C.01 was the introduction of support for NVIDIA V100 (Volta) and preparation for A100 (Ampere)

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

: Finding the most stable structure of a molecule.

Gaussian 16 is designed to predict the energies, molecular structures, and vibrational frequencies of chemical systems based on the fundamental laws of quantum mechanics. Key applications include: gaussian 16 revision c.01

Gaussian 16 Revision C.01 is a commercial software package, typically made available to users through institutional site licenses. Consequently, its distribution is restricted to authorized users, often provided as binary executables for various operating systems, including Windows, macOS, and major Linux distributions.

Whether you are studying small organic molecules or large catalytic complexes, this revision provides the reliability needed for high-impact peer-reviewed research.

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. A standout feature of Revision C

: It is frequently used as the primary DFT (Density Functional Theory) engine in large-scale databases and automated workflows for calculating properties like molecular polarity, electronic structure, and solvation profiles. Interface Capability

Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian, Inc., Wallingford CT, 2016. for a DFT calculation or exploring GPU optimization

The software can predict IR, Raman, NMR, and VCD spectra, and animate normal modes when used with the interface [15, 28]. 3. Usage and Input Syntax Key applications include: Gaussian 16 Revision C

Draft the for a specific job type (like TD-DFT or ONIOM) Troubleshoot memory allocation for large CCSD calculations Let me know which computational method you plan to use! Share public link

A powerful new option allows for recomputing force constants every

Below is a standard template for a geometry optimization and frequency calculation using the B3LYP functional with dispersion corrections in Gaussian 16 Rev C.01:

A significant addition within this NBO7 integration is the inclusion of the Pop=NEDA keyword. This command performs Natural Energy Decomposition Analysis (NEDA) using NBO7, which enables the decomposition of interaction energies into distinct physical components such as electrostatic, polarization, and charge transfer terms.