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Oct 25, 2018 · With GaussView, you can build or import the molecular structures that interest you, set up, launch, monitor and control Gaussian calculations, and view the predicted results graphically, all without ever leaving the application.

Oct 14, 2019 · 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 artificial limitations on calculations other than your computing resources and patience.

The thermochemistry output from Gaussian is summarized in Table 1. Once you have the data for all the relevant species, you can calculate the quantities you are interested in. Unless otherwise speci ed, all enthalpies are at 298.15K.

GaussView 6 is the latest iteration of a graphical interface used with Gaussian. It aids in the creation of Gaussian input files, enables the user to run Gaussian calculations from a graphical interface without the need for using a command line instruction, and helps in the interpretation of Gaussian output (e.g., you can use it to plot ...

Jan 5, 2017 · This calculation type keyword requests that a potential energy surface (PES) scan be done. A rigid PES scan is performed, which consists of single point energy evaluations over a rectangular grid involving selected internal coordinates. The molecular structure must be defined using Z-matrix coordinates. The number of steps and step size for each variable are specified …

Jan 5, 2017 · This keyword specifies the uses of molecular symmetry within the calculation. By default, the program attempts to identify the point group of the molecule. If symmetry is in use, the molecule may be rotated to a different coordinate system, called the standard orientation, before the calculation is performed. Derivatives are then rotated back to the original (input) …

Dec 2, 2021 · Include your version of Gaussian, including the minor rev (e.g., Gaussian 16W Rev A.03). Include your computer type (vendor and architecture), and operating system name and version.

Density Functional (DFT) MethodsSolvents List SCRF

Jan 5, 2017 · Requests an excited state calculation using the EOM-CCSD method [Koch90, Stanton93, Koch94a, Kallay04, Caricato12a, Caricato12b, Caricato13, Caricato13a, Caricato13b, Caricato14, Goings14]. EOM-CCSD is an extension of CCSD for modeling excited states. It provides CCSD-level accuracy for excited-state calculations and requires comparable …