Gaussian 16w — New!

: The software can investigate compounds that are difficult to observe experimentally due to toxicity, radioactivity, or their fleeting nature as short-lived intermediates.

: Supports modeling of excited state potential energy surfaces using methods like TD-DFT and CASSCF. System Requirements for Gaussian 16W

Note: All users must have read-write access to the designated "scratch" directory for temporary files. gaussian 16w

is a comprehensive electronic structure modeling software designed specifically for the Microsoft Windows environment. As the Windows-based version of the industry-standard Gaussian 16, it allows researchers to predict molecular energies, structures, and vibrational frequencies based on the fundamental laws of quantum mechanics. Key Features and Capabilities

: Gaussian 16W predicts various spectra, including IR, Raman, NMR, and UV/Visible . It also supports vibronic spectra to account for the coupling between vibrational and electronic states. Advanced Computational Methods : : The software can investigate compounds that are

: Users can locate transition structures using methods like QST2 and QST3, and then follow the Intrinsic Reaction Coordinate (IRC) to map the entire reaction path from reactants to products.

Design, docking, and DFT investigations of 2,6-bis(3,4 ... - PMC It also supports vibronic spectra to account for

: Enables multilayer modeling of large systems, treating the active site with high-level quantum mechanics and the surrounding environment with molecular mechanics.