Chemical calculation software / General-purpose quantum chemistry calculation program 'Gaussian'
Providing cutting-edge methods and technologies for electronic state calculations and computational chemistry models across a wide range of fields, including chemistry, biochemistry, and physics.
Gaussian 16 is the latest version of the Gaussian series of electronic structure programs. It provides cutting-edge methods and techniques for electronic state calculations and computational chemistry models for researchers in a wide range of scientific fields, including chemistry, biochemistry, and physics. There is a diverse range of available platforms, and all computational chemistry functionalities can be used on any of these platforms. 【Features】 ■ GPU-based parallel computing ■ New DFT functionals (M08HX, MN15, MN15L, PW6B95, PW6B95D3) ■ Non-harmonic vibrational analysis methods such as DCPT2 and HDCPT2 ■ Supports NBO7 ■ Python interface
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basic information
**Main Job Types** ■ SP: Single Point Energy ■ Opt: Structure Optimization ■ Freq: Vibration Analysis and Thermochemical Analysis ■ IRC: Reaction Pathway Exploration ■ IRCMax: Search for Maximum Energy Along a Specific Reaction Pathway ■ Scan: Potential Energy Scan ■ Polar: Polarizability and Hyperpolarizability ■ ADMP and BOMD: Direct Dynamics Trajectory Calculation ■ EET: Excitation Energy Transfer Calculation ■ Force: Calculation of Forces on Nuclei ■ Stable: Reliability Test of Wave Function ■ Volume: Calculation of Molecular Volume ■ Density=Checkpoint Guess=Only: Recalculate Only Population Analysis ■ Guess=Only: Output Only Initial Values (Guess) of Molecular Orbital Coefficients (Generation of Initial Values for Fragment-Based Molecular Orbital Coefficients)
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There are numerous implementation results in university and corporate research departments. It operates not only on cluster servers and supercomputers but also has cases where it is implemented on desktop servers.
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The image shows the GaussView screen connected to Gaussian.
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