Gaussian Software Box

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.

Gaussian 16 Feature List

Find out all of the new features in v16

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

Gaussian 09W is a complete implementation of Gaussian 09 for the Windows environment.

Gaussian 09W 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 09W 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

Gaussian 09M is a complete implementation of Gaussian 09 for the Mac OS X environment.

Gaussian 09M 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.

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