Product Information
Last update: 31 July 2007

 

GaussView Features at a Glance

View GaussView Brochure

New features in GV3 are indicated in deep indigo.
New features in GV4 are indicated in red.

Build and Examine Molecules in 3 Dimensions

  • Build structures by atom, functional group, ring, amino acid (central fragment, amino-terminated and carboxyl-terminated forms) or nucleoside (central fragment, C3’-terminated, C5’-terminated and free nucleoside forms).
    • Show or hide as many builder panels as desired.
    • Define custom fragment libraries. Improved and expanded capability.
  • Open PDB files and other standard molecule file formats, including SDF and MOL2 multistructure files.
  • Optionally add hydrogens to structures automatically, with excellent accuracy.
  • Mirror invert a molecule or invert a structure about a selected atom.
  • Graphically examine & modify all structural parameters.
  • Rotate even large molecules in 3 dimension: translation, 3D rotation and zooming are all accomplished via simple mouse operations.
    • Move multiple molecules in the same window individually or as a group.
    • Adjust the orientation of any molecule display.
    • Use a positioning toolbar for precision.
  • View molecules in several display modes: wire frame, tubes, ball and stick or space fill style.
    • Display multiple views of the same structure (synchronized or independant).
    • Customize element colors and window backgrounds.
  • Use the advanced Clean function to rationalize sketched-in structures. Customize clean parameters.
  • Constrain molecular structure to a specific symmetry (point group).
  • Recompute bonding on demand.
  • Display stereochemistry information.
  • Build unit cells for 1, 2 and 3 dimensional periodic boundary conditions calculations (including constraining to a specific space group symmetry).
  • Specify ONIOM layer assignments in several simple, intuitive ways: by clicking on the desired atoms, by bond attachment proximity to a specified atom, by absolute distance from a specified atom, and by PDB file residue.

Set Up Gaussian 03 Calculations

  • Molecule specification input is set up automatically.
  • Specify additional redundant internal coordinates by clicking on the appropriate atoms and optionally setting the value.
  • Specify the input for any Gaussian 03 calculation type.
    • Select the job from a pop-up menu. Related options automatically appear in the dialog.
    • Select any method and basis set from pop-up menus.
    • Set up calculations for systems in solution. Select the desired solvent from a pop-up menu.
    • Set up calculations for solids using the periodic boundary conditions method. GaussView specifies the translation vectors automatically.
    • Set up molecule specifications for QST2 and QST3 transition state searches using the Builder’s molecule group feature to transform one structure into the reactants, products and/or transition state guess.
    • Select orbitals for CASSCF calculations using a graphical MO editor, rearranging the order and occupations with the mouse.
    • Specify any Link 0 commands.
  • Use calculation schemes to quickly set up jobs from templates.
  • "Quick launch" Gaussian jobs with a single mouse click.
  • Start and monitor local Gaussian jobs.
  • Start remote jobs via a custom script.
  • Easily stream log files from running jobs in a text-searchable window.

Visualize Gaussian 03 Results

  • Show calculation results summary.
  • Examine atomic changes: display numerical values or color atoms by charge (optionally selecting custom colors). Optionally display the dipole moment vector.
  • Create surfaces and contours for molecular orbitals, electron density, electrostatic potential, spin density, or NMR shielding density from Gaussian job results.
    • Display as solid, translucent or wire mesh.
    • Color surfaces by a separate property.
    • Load and display any cube created by Gaussian 03.
    • Perform operations on cubes (e.g., subtract 2 cubes to compute a difference density).
  • Animate normal modes associated with vibrational frequencies (or indicate the motion with vectors).
  • Display spectra: IR, Raman, NMR, VCD, ROA, UV-Visible.
    • Display absolute NMR results or results with respect to an available reference compound.
    • Specify incident light frequency for results from frequency-dependant calculations.
  • Animate geometry optimizations, IRC reaction path following, potential energy surface scans, and BOMD and ADMP trajectories.
  • Customize plot and spectra displays.
  • Add molecular properties to plots.
  • Display 3D surface plots for 2-variable scan calculations.
  • Produce web graphics and publication quality graphics files and printouts.
    • Save/print images at arbitrary size and resolution.
    • Create TIFF, JPEG, PNG, BMP and vector graphics EPS files from any image view.
    • Save plots as images or data.
    • Customize element, surface, charge and background colors, or select high quality gray scale output.
    • Produce GIF animations for structure sequences, such as along an IRC or vibrational mode. You can also save each frame individually.
    • Display and save structures displaced any specified distance along any normal mode.

Specify and Save User Preferences

Customize many aspects of GaussView functionality:

  • How the Builder operates: atom and fragment join methods, adding hydrogens when needed, automated full or partial clean operations, and the like.
  • Default Gaussian 03 calculation settings.
  • Gaussian 03 job execution methods.
  • Default display modes, vibrational mode animation, color settings, icon sizes and similar items.
  • Window placement and visibility.
  • Default folder locations (including defaulting to the current working directory).
  • Image capture, movie and printing defaults.
  • Clean function parameters.
  • Charge distribution display defaults.
  • GaussView Tips facility.
  • File extension associations (Windows only).