Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems. All versions of Gaussian 16 contain every scientific/modeling feature, and none imposes any artifical limitations on calculations other than your computing resources and patience.

Editions

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Gaussian 16

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Gaussian 16

ScreenshotStarting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types.


Gaussion can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures.


Investigating the Reactivity and Spectra of Large Molecules

Traditionally, proteins and other large biological molecules have been out of the reach of electronic structure methods. However, Gaussian’s ONIOM method overcomes these limitations. ONIOM first appeared in Gaussian 98, and several significant innovations in Gaussian make it applicable to much larger molecules.


This computational technique models large molecules by defining two or three layers within the structure that are treated at different levels of accuracy. Calibration studies have demonstrated that the resulting predictions are essentially equivalent to those that would be produced by the high accuracy method.


The ONIOM facility in Gaussian provides substantial performance gains for geometry optimizations via a quadratic coupled algorithm and the use of micro-iterations. In addition, the program’s option to include electronic embedding within ONIOM calculations enables both the steric and electrostatic properties of the entire molecule to be taken into account when modeling processes in the high accuracy layer (e.g., an enzyme’s active site). These techniques yield molecular structures and properties results that are in very good agreement with experiment.


New Features in Gaussian 16


New Modeling Capabilities

  • TD-DFT analytic second derivatives for predicting vibrational frequencies/IR and Raman spectra and performing transition state optimizations and IRC calculations for excited states.

  • EOMCC analytic gradients for performing geometry optimizations.

  • Anharmonic vibrational analysis for VCD and ROA spectra: see Freq=Anharmonic.

  • Vibronic spectra and intensities: see Freq=FCHT and related options.

  • Resonance Raman spectra: see Freq=ReadFCHT.

  • New DFT functionals: M08 family, MN15, MN15L.

  • New double-hybrid methods: DSDPBEP86, PBE0DH and PBEQIDH.

  • PM7 semi-empirical method.

  • Adamo excited state charge transfer diagnostic: see Pop=DCT.

  • The EOMCC solvation interaction models of Caricato: see SCRF=PTED.

  • Generalized internal coordinates, a facility which allows arbitrary redundant internal coordinates to be defined and used for optimization constraints and other purposes. See Geom=GIC and GIC Info.


Performance Enhancements

  • NVIDIA K40 and K80 GPUs are supported under Linux for Hartree-Fock and DFT calculations. See the Using GPUs tab for details.

  • Parallel performance on larger numbers of processors has been improved. See the Parallel Performance tab for information about how to get optimal performance on multiple CPUs and clusters.

  • Gaussian 16 uses an optimized memory algorithm to avoid I/O during CCSD iterations.

  • There are several enhancements to the GEDIIS optimization algorithm.

  • CASSCF improvements for active spaces ≥ (10,10) increase performance and make active spaces of up to 16 orbitals feasible (depending on the molecular system).

  • Significant speedup of the core correlation energies for W1 compound model.

  • Gaussian 16 incorporates algorithmic improvements for significant speedup of the diagonal, second-order self-energy approximation (D2) component of composite electron propagator (CEP) methods as described in [DiazTinoco16]. See EPT.


Usage Enhancements

  • Tools for interfacing Gaussian with other programs, both in compiled languages such as Fortran and C and with interpreted languages such as Python and Perl. Refer to the Interfacing to Gaussian 16 page for details.

  • Parameters specified in Link 0 (%) input lines and/or in a Default.Route file can now also be specified via either command-line

  • arguments or environment variables. See the Link 0 Equivalences tab for details.

  • Compute the force constants are every nth step of a geometry optimization: see Opt=Recalc.

Gaussian 16W

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Gaussian 16W

Gaussian 16W is a complete implementation of Gaussian 16 for the Windows environment.


Gaussian 16W can be used to model many properties

  • Energies using a wide variety of methods, including Hartree-Fock, Density Functional Theory, MP2, Coupled Cluster, and high accuracy methods like G3, CBS-QB3 and W1U.

  • Geometries of equilibrium structures and transition states (optimized in redundant internal coordinates for speed), including QST2 transition structure searching.

  • Vibrational spectra, including IR, non-resonant and pre-resonance Raman intensities, anharmonic vibrational analysis and vibration-rotation coupling.

  • Magnetic properties, including NMR chem-ical shifts and spin-spin coupling constants.

  • Spectra of chiral molecules: optical rotations, VCD and ROA.

  • G tensors and other contributions to hyper-fine spectra.


Gaussian 16W can study compounds and reactions under a wide range of conditions:

  • In the gas phase and in solution.

  • In the solid state, using the Periodic Boundary Conditions facility.

  • Excited states can be studied with several methods: CASSCF and RASSCF, Time Dependent DFT and SAC-CI.

  • The Atom Centered Density Matrix Propagation (ADMP) method can be used to perform molecular dynamics simulations in order to study reaction paths and product state distributions.

Gaussian 16M

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Gaussian 16M

Gaussian 16M is a complete implementation of Gaussian 16 for the Mac OS X environment.


Gaussian 16M can be used to model many properties:

  • Energies using a wide variety of methods, including Hartree-Fock, Density Functional Theory, MP2, Coupled Cluster, and high accuracy methods like G3, CBS-QB3 and W1U.

  • Geometries of equilibrium structures and transition states (optimized in redundant internal coordinates for speed), including QST2 transition structure searching.

  • Vibrational spectra, including IR, non-resonant and pre-resonance Raman intensities, anharmonic vibrational analysis and vibration-rotation coupling.

  • Magnetic properties, including NMR chem-ical shifts and spin-spin coupling constants.

  • Spectra of chiral molecules: optical rotations, VCD and ROA.

  • G tensors and other contributions to hyperfine spectra.

    • In the gas phase and in solution.

    • In the solid state, using the Periodic Boundary Conditions facility.

    • Excited states can be studied with several methods: CASSCF and RASSCF, Time Dependent DFT and SAC-CI.

    • The Atom Centered Density Matrix Propagation (ADMP) method can be used to perform molecular dynamics simulations in order to study reaction paths and product state distributions.

Addons

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GaussView 6.0

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GaussView 6.0

GaussView Screenshot

An affordable, full-featured graphical user interface for Gaussian
 

GaussView makes using Gaussian simple and straightforward. Sketch in molecules using its advanced 3D Structure Builder, or load in molecules from standard files. Set up and submit Gaussian jobs right from the interface, and monitor their progress as they run. Examine calculation results graphically via state-of-the-art visualisation features: display molecular orbitals and other surfaces, view spectra, animate normal modes, geometry optimisations and reaction paths.
 

GaussView supports all Gaussian features, and it includes graphical facilities for generating keywords and options, molecule specifications and other input sections for even the most advanced calculation types. GaussView makes it simple to set up ONIOM layers, unit cells for Periodic Boundary Conditions jobs, CASSCF active spaces, molecule specifications for transition structure optimisations using the STQN method, and so on.


New Features in GaussView 6

Some of the new features in GaussView 6 are:


Results Visualization Features 

Anharmonic Frequency Analysis

GaussView 6 can display results for both harmonic and anharmonic frequency analysis for IR, Raman, VCD and ROA spectra. The predicted anharmonic peaks and intensities are reported along with the harmomic peaks and intensities. Overtone and combination bands are included. The spectra can also be viewed graphically, either separately or on the same plot. 

 

PCM Solvation Cavity

GaussView 6 can display the solvation cavity used for an SCRF calculation. It can display the surface as a solid, a mesh, or as a series of points. The solvation cavity display can be customized.

 

ORD

GaussView 6 can now plot the results of an Optical Rotary Displacement calculation. The ORD results for every molecule in a molecule group can be displayed in a single plot. 
 

Vibronic Spectra

GaussView 6 can now display the results of vibronic analysis, including vibronic spectra and Duschinky matrices.
 

Enhanced Calculation Summary

GaussView 6 provides an extensive summary of calculation results:

  • The Overview tab displays the key information from the calculation. New items inlcude the solvation model and the polarizability.

  • The Thermo tab is active for frequency jobs, and it lists the various thermochemical quantities predicted by the calculation.

  • The Opt tab is active for optimization jobs, and it lists the progress towards convergence for the current optimization step, including the maximum and RMS force and displacement. The predicted energy change is also included.

 

Saving Movies

You can use GaussView6 to save movies of normal mode animations and vibrational normal modes as MP4 video files. When saving normal mode animations, you can specify how often the sequence repeats, whether it plays in forward or in reverse, and adjust the speed and fluidity of the animation. Vibration animations offer options for changing the magnitude of the displacement as well as displaying vectors for the displacement and dipole derivatives.
 

Combined Plots

GaussView 6 now allows you to view data from multiple sources as a combined plot. The customization options allow you to:

  • Change the lines are represented: as lines, sticks, or a combination of the two.

  • Specify line/stick characteristics, such as thickness and color.

  • Plot a combination line and specify its appearance.

  • Assign weights to the component data sets, including Boltzmann averaging.

 

Job Setup Features 

One Step Multi-Job Setup

With GaussView 6, you can set up a Gaussian job for a group of molecules in just a few steps. The process is as follows:

  • Ensure all the molecules are within a single molecule group.

  • Specify the job type, model chemistry, title and other keywords as usual in the Gaussian Calculation Setup.

  • Click the Assign to Molecule Group button to apply the settings to all the molecules in the group.

  • When saving, set Save Molecule Group to create a separate file for each molecule. Prefixes and/or molecule numbers can be added to each file.

 

GMMX Conformer Search

GaussView 6 can perform a confrontational search for conformations using the GMMX add-on module. You can set up a search using one or both of the following available search methods:

  • In a Cartesian search, each of the heavy atoms is moved by some random distance in each of the X, Y and Z dimensions. This is a good method for exploring the conformational space about a local minima.

  • With the Bonds method, each of the selected bonds is rotated by some random amount. This normally provides large changes in the conformation of the molecule, and it is a good method for hopping between local minima.

  • For ring systems, the Ringmaker strategy of Still is included in the Bonds method. This involves breaking one bond in a ring, rotating about the remaining bonds, and then trying to reclose the ring. If the bond length or the bond angles of the reclosed ring are not reasonable, the conformation is rejected, and a new attempt is made. This method works well with flexible rings of size 8 or larger. Rings of limited flexibility, such as fused rings or rings with double bonds, do not work well and should not be included in a ring search. These systems will work fine with just the Cartesian search method.


Once GMMX completes, all of the conformations found will be displayed in a list, and they can be opened as a single molecule group. You can also display an energy plot for the set of conformations.
 

SC Job Manager

The SC Job Manager is a queuing system for the local computer that is built in to GaussView 6. Jobs can be set up, added to a queue, and left to run automatically without any additional action.

There are three separate queues for you to use, and each of them can be customized to specify the number of jobs that will run concurrently. The status of the jobs can be viewed through the SC Job Manager’s Running Jobs and Finished Jobs tabs. The SC Job Manager also allows you to edit the job types and specify default queues, along with other advanced settings.
 

Symmetry

GaussView’s point-group symmetry feature allows you to increase the symmetry of the current molecule. A molecule can be constrained to a specific point group, and all future modifications to the structure will maintain that symmetry.

GaussView 6 now allows you to reduce the symmetry of a molecule you are working on. Preserving some molecular symmetry is useful for setting up calculations that involve Jahn-Teller distortions. The graphic below shows the current point group being modified from D3h to D3.

 

Brush Selection Tool

GaussView6 now offers three different tools to use in order to select atoms within a molecule. The newest addition to this is the brush tool. This tool is used to quickly select atoms in a dense cluster that would be too numerous and inefficient to select each individually, or impossible to select using another bulk selection tool.

 

New Job Setup Features

The Gaussian Calculation Setup dialog in GaussView6 contains many new features, some are highlighted below:

  • A: The Job Preview panel from the Gaussian Calculation Setup dialog shows the generated input file.

  • B: New controls enable retrieving data from checkpoint files and specifying the %OldChk directive.

  • C: You can specify the maximum disk usage for the job.

  • D: New job types include predicting polarizabilities and ORD.

  • E: There is an expanded panel for specifying population analysis.

  • F: New Gaussian 16 capabilities are supported: e.g., anharmonic IR/Raman, VCD annd ROA calculations.

  • G: View the contents of the Default.Route file