View GaussView Brochure

New features are indicated in deep indigo.

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.
• Open PDB files and other standard molecule file formats.
• Optionally add hydrogens to structures automatically, with excellent accuracy.
• 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.
• View molecules in several display modes: wire frame, tubes, ball and stick or space fill style.
  • Display multiple views of the same structure.
  • Customize element colors and window backgrounds.
• Use the advanced Clean function to rationalize sketched-in structures
• Constrain molecular structure to a specific symmetry (point group).
• Recompute bonding on demand.
• 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.
• Start and monitor local Gaussian jobs.
• Start remote jobs via a custom script.

Visualize Gaussian 03 Results

• Show calculation results summary.
• Examine atomic changes: display numerical values or color atoms by charge (optionally selecting custom colors).
• Create surfaces 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.
• Animate normal modes associated with vibrational frequencies (or indicate the motion with vectors).
• Display spectra: IR, Raman, NMR, VCD.
  • Display absolute NMR results or results with respect to an available reference compound.
• Animate geometry optimizations, IRC reaction path following, potential energy surface scans, and BOMD and ADMP trajectories.
• 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.
  • Customize element, surface, charge and background colors, or select high quality gray scale output.

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, and similar items.
• Window placement and visibility.
• Default folder locations (including defaulting to the current working directory).
• Image capture and printing defaults.
• Clean function parameters.