Electronic structure program "Gaussian 16"

New modeling performance of TD-DFT analysis, such as second derivatives! Computational performance and usability have been enhanced.

"Gaussian 16" is an electronic structure program based on the fundamental laws of quantum science, capable of predicting molecular structures, various molecular properties, energies, and vibrational frequencies of systems. It can perform calculations ranging from force field calculations to semi-empirical molecular orbital calculations. New modeling capabilities, such as TD-DFT analytical second derivatives, as well as computational performance and usability have been enhanced. 【Features】 ■ Predicts energy, molecular structures, and vibrational frequencies of molecular systems ■ Applicable to compounds such as short-lived intermediates and transition state structures ■ Usable for the study of molecules and reactions under a wide range of conditions ■ New modeling capabilities (such as TD-DFT analytical second derivatives) ■ Enhanced computational performance *For more details, please refer to the PDF document or feel free to contact us.

Structural AnalysisOther research softwareComputational Chemistry