Gaussian

Why choose Gaussian?

Based on the fundamental laws of quantum mechanics, Gaussian allows you to predict the energies, molecular structures and vibrational frequencies of complex molecular systems, and to anticipate their chemical properties. Molecules and reactions can be studied under a wide range of conditions not only for stable species or complex compounds but also for experimentally unobservable compounds, such as ephemeral intermediates or transition states.

Complete studies of molecules and reactions

Gaussian offers the ability to model the reactivity and the spectra of large molecules (particularly through the ONIOM method in multilayer computation), magnetic properties (chemical shifts, NMR coupling constants…) and optical rotations of chiral molecules.

It also allows modeling of energies, couplings vibration/rotation and vibrational spectra (Raman and NR) based on high-precision analysis methods (G3 and CBS/QB3).
Gaussian allows to study components and reactions in the gaseous, liquid or solid (PCB) state. Moreover excited states can also be analyzed through a set of proven and widely recognized methods (CASSCF, RASSCF, TDDFT, SAC-CI…).

The software finally offers to perform molecular dynamics simulations based on the ACMP (Atoms Centered Matrix Propagation) method to explore your hypotheses of reaction paths and state distributions.

Prediction & interpretation of spectra

Equilibrium state spectroscopy is one of the fundamental tools for studying molecular structures as well as potential energy surfaces for different electronic states.
However, the interpretation of such experimental data is usually arduous, and most often requires considerable computation.

Gaussian offers you two incomparable tools in this field: the DFT method which produces quality descriptions of excited state systems (comparable to DFT for the ground state), and the Franck-Condon and Herzberg-Guichet analyses which can be used to compute the amplitudes of electronic transitions, frequency analyses of ground and excited states. The combination of both can be used to treat transitions with large oscillation forces and forbidden transitions. Solvation effects can be included in these models.

News

Innovations Gaussian 16

• Excited state modeling: Gaussian now allows time-independent frequency analysis with Hartree-Fock and DFT    methods, including in particular the electronic ONIOM method.
• Optimization of geometric studies with the EOM-CCSD method
• Modeling of Raman spectroscopic resonance
• Automatic calculation of force constants at each step of the optimization of the geometry of molecular structures
• Interfacing with external programs in fortran, C or python language
• Optimized constraints

Gaussian now supports NVIDIA K40 and K80 Linux systems

GaussView 6 News

• Optimized construction and manipulation of molecular structures
• Better visualization of the results obtained

Configuration

Operating system: Microsoft Windows versions 8.x, 7, Vista, XP, Server 2003

Architecture: 32/64 bit

Processor: Intel Pentium 4, AMD Athlon (minimum)

Disk space: 1.7 GB minimum

Raw memory: 1GB minimum

DVD-rom / CD-rom : Yes

Internet access: required for software activation