Gaussian 16 C.01-Rev.C.01 64bit AVX-英文-[Linux]
仅用于软件操作练习，不可用于商业目的或学术目的
软件介绍
独家专业软件，Windows/Linux/macOS全平台*，安装破解教程齐全！*
Gaussian 16 C.01-Rev.C.01 64bit AVX-英文-[Linux]
仅用于软件操作练习，不可用于商业目的或学术目的
Gaussian 16 is the latest version of the Gaussian series of electronic structure programs used by chemists chemical engineers biochemists physicists and other scientists worldwide. Gaussian 16 provides a wide-ranging suite of the most advanced modeling capabilities available. You can use it to investigate the real-world chemical problems that interest you in all of their complexity even on modest computer hardware.
Fundamental Capabilities
Starting from the fundamental laws of quantum mechanics Gaussian 16 predicts the energies molecular structures vibrational frequencies and molecular properties of compounds and reactions in a wide variety of chemical environments. Gaussian 16’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally whether due to their nature (e.g. toxicity combustibility radioactivity) or their inherent fleeting nature (e.g. short-lived intermediates and transition structures).
With Gaussian 16 you can thoroughly investigate the chemical problems that interest you. For example not only can you minimize molecular structures rapidly and reliably you can also predict the structures of transition states and verify that the predicted stationary points are in fact minima or transition structure (as appropriate). You can go on to compute the reaction path by following the intrinsic reaction coordinate (IRC) and determine which reactants and products are connected by a given transition structure. Once you have a complete picture of the potential energy surface reaction energies and barriers can be accurately predicted. You can also predict a wide variety of chemical properties.
Gaussian 16 offers a wide range of methods for modeling compounds and chemical processes including:
Molecular Properties in Gaussian 16
Antiferromagnetic coupling
Atomic charges
ΔG of solvation
Dipole moment
Electron affinities
Electron density
Electronic circular dichroism (ECD)
Electrostatic potential
Electrostatic potential-derived charges
Electronic transition band shape
High accuracy energies
Hyperfine coupling constants (anisotropic)
Hyperfine spectra tensors (including g tensors)
Ionization potentials
IR and Raman spectra*
Pre-resonance Raman spectra*
Resonance Raman spectra
Molecular orbitals
Multipole moments
NMR shielding and chemical shifts
NMR spin-spin coupling constants
Optical rotations (ORD)
Polarizabilities/hyperpolarizabilities
Raman optical activity (ROA)*
Thermochemical analysis
UV/Visible spectra
Vibration-rotation coupling
Vibrational circular dichroism (VCD)*
Vibronic (absorption and emission) spectra
*Harmonic approx. and including anharmonic effects
Molecular mechanicsEGF: Amber UFF Dreiding
Semi-empirical methodsEGF†: AM1 PM6 PM7 DFTB among others
Hartree-FockEGF
Density functional (DFT) methodsEGF with support for a plethora of published functionals; long-range and empirical dispersion corrections are available where defined
Complete active space self-consistent field (CASSCF)EGF including RAS support and conical intersection optimizations
Møller-Plesset perturbation theory: MP2EGF MP3EG MP4(SDQ)EG MP4(SDTQ)E MP5E
Coupled cluster: CCDEG CCSDEG CCSD(T)E
Brueckner doubles: BDEG BD(T)E
Outer Valence Green’s Function (OVGF): ionization potentials and electron affinities
High accuracy energy models: G1-G4 CBS series and W1 series all with variants
Excited state methods: TD-DFTEGF EOM-CCSDEG and SAC-CIEG
EEnergies; GAnalytic gradients; FAnalytic frequencies; F†Reimplemented with analytic frequencies.
A wide range of Gaussian results can be examined with GaussView’s visualization capabilities:
Molecule annotations and/or property-specific coloring: e.g. atomic charges bond orders NMR chemical shifts
Plots including NMR vibrational and vibronic spectra
Surfaces or contours: e.g. molecular orbitals electron density spin density. Properties such as the electrostatic potential can be visualized as a colorized density surface.
Animations: e.g. normal modes IRC paths geometry optimizations
📁 文件列表/
└─📄 G16-C01-AVX_Downloadlyr.tbJ