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  2. Quantum chemical calculation software Gaussian (Molsis Co., Ltd.)

Quantum chemical calculation software Gaussian
Molsis Co., Ltd.

About This Product

Overview

■Gaussian 16 ~Defacto standard for quantum chemical calculations~

Gaussian 16 is quantum chemical calculation software for analyzing and designing a wide variety of molecules and chemical reactions. It is the most famous and widely used quantum chemical calculation software, and has brought about great results in molecular design, structural analysis, chemical reaction analysis, etc. Gaussian 16 has functions related to various semi-empirical and non-empirical quantum chemical calculation methods, and supports everything from simple calculations to highly accurate calculations. It is also possible to calculate basic physical properties such as molecular structure and standard vibration, as well as physical property values ​​useful for molecular identification and material design, such as NMR chemical shifts and ultraviolet/visible absorption spectra. Furthermore, it is equipped with functions such as transition state search and reaction coordinate calculation, making it very useful for analyzing and evaluating chemical reactions.

■GaussView 6 ~Rich functions and easy-to-use interface~

GaussView 6 is a graphical user interface for Gaussian 16. By operating the mouse or entering simple keywords and numerical values, you can perform everything from building molecular structures, setting calculations, submitting and managing jobs, and visualizing and analyzing calculation results. The structure construction function supports everything from finite systems to periodic boundary models (1-3 dimensions), and allows you to easily create molecular structures and cluster structures using molecular fragments and structure templates. In addition, results can be visualized by displaying graphs of various spectra, isosurfaces and contour lines of molecular orbitals, etc., making it easy to check calculation results.

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    Quantum chemical calculation software Gaussian

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1 Models of Quantum chemical calculation software Gaussian

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Gaussian

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Windows/Linux/Unix/Mac

About Company Handling This Product

Molsis Co., Ltd.

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