Overview of What's New in GaussView 6

GaussView 6 provides support for all major Gaussian 16 features as well as offering additional modeling capabilities of its own. Details about many of the new features are given in the brochure, which is available for download.

Building and Manipulating Molecular Structures

  • Select step(s) to open from multi-job Gaussian input files.
  • New advanced open dialog, allowing options to be modified and retained across sessions: whether to load intermediate geometries, weak bond inclusion, PDB file processing options, and similar settings.
  • New brush selection mode to accurately choose atoms within dense regions.
  • Open PDB files created by Amber.
  • Reduce symmetry of a molecule to a specified point group (using the same feature as for increasing and constraining symmetry).
  • Specify custom bonding parameters.

Gaussian Job Setup & Execution

  • Support for new features in Gaussian 16 and updates to existing job setup options.
  • Create and/or initiate identical calculations for a series of molecules in a single step.
  • Create new Gaussian input files which use the molecule specification and other data from a checkpoint file.
  • Support for a wide range of Link 0 commands.
  • Expanded access to population analysis options.
  • Preview the input file as it is created.
  • The SC Job Manager provides a straightforward, customizable queueing system for the local computer.

Additional Modeling Capabilities

  • Perform conformational searches using the GMMX add-on package. GaussView allows you to:
    • Specify the force field, energy range and other parameters for the search.
    • Open some or all of the identified conformations into a molecule group.
    • View an energy plot for the set of conformations.
    • Set up follow-up calculations for desired conformations in a single step.
  • Optional full AMPAC interface integration.

Examine & Visualize Results

  • Select step(s) to open from multi-calculation Gaussian results files.
  • Visualize predicted bond lengths and bond orders.
  • Results from anharmonic frequency calculations can be plotted alone or in combination with the harmonic results.
  • Include multiple calculation results in the same plot. Spectra from multiple conformations can be Boltzmann-averaged.
  • Customize plots: specify line colors and widths, canvas and background colors, label and title fonts, X- and Y-axis settings, and so on.
  • Display the solvation cavity surface for an SCRF calculation.
  • Plot the results of Optical Rotary Dispersion (ORD) calculations.
  • Scale frequencies by a specified value for plotting.
  • Support for Gaussian trajectory calculations.
  • Image capture enhancements: background color, save images of multiple molecules in a single operation.
  • Image capture and printing defaults.
  • Enhanced movie creation: support for MPEG4 files; set options for frame looping and time delays.

File Conversion & Customization

  • Convert files between different formats; AMPAC input files, Gaussian input files, MDL Mol and SDF files, GMMX input files and Sybyl Mol2 files.
  • Set defaults for image capture, movie generation and custom bonding parameters.
  • Context-specific help system.