GaussianView Features at a Glance

Features introduced since GaussView 6 are in blue.
Existing features enhanced in GaussView 5 are in green.

Examine Molecular Structures

• Rotate, translate and zoom in 3D in any display using mouse operations and/or a precision positioning toolbar
• View numeric value for any structural parameter
• Use multiple synchronized or independent views of same structure (customizable)
• Manipulate multiple structures as an ensemble
• Display formats: wire frame, tubes, ball & stick/bond type, space fill (CPK) style
• View per-atom labels for element, serial number, NMR shielding (when available)
• Visualize depth with fog feature
• Display stereochemistry info
• Highlight, display or hide atoms based on rich selection capabilities (optionally persistent)

Build/Modify Molecules

• Convenient palettes for atoms, functional groups, rings, amino acids (central fragment, amino- or carboxyl-terminated) and nucleosides (central fragment, C3'-, C5'-terminated, free forms)
• Custom fragment libraries
• Import standard molecule file formats:
  • PDB, including ones created by AMBER. Optionally include/discard waters, apply standard residue bonding on PDB import.
  • Gaussian input (.gjf and .com), output (.log), checkpoint (.chk and .fchk), cube (.cub), and frequency (.gfrq) files
  • Sybyl .mol2, .ml2.; include/convert .mol2 lone pairs
  • MDL files: .mol, .rxn, .sdf
  • Crystallographic Information files: .cif
  • Optionally include intermediate structures from optimizations, scans, etc.
• Accurately add hydrogens automatically or manually to an entire molecule or a selection
• An advanced open dialog, allowing options to be customized and retained across sessions:
  • Reading intermediate geometries
  • Using the bond table and weak bond inclusion
  • Gaussian input & log file load orders
  • PDB and .mol2 file settings
  • Saving the formatted checkpoint file
• Modify bond type/length, bond angles, dihedral angles
• Rationalize structures with an advanced clean function
• Recompute bonding on demand
• Increase or decrease symmetry of molecular structure; constrain structure to specific point group
• Mirror invert structure
• Invert structure about selected atom
• Place atom/fragment at centroid of selected atoms
• Define named groups of atoms via:
  • Click, marquee, & brush selection modes
  • Complex filters combining atom type, number, MM settings, ONIOM layer
  • Select by PDB residue and/or secondary structure (e.g., helix, chain)
  • Expand selections by bond or proximity
  • Use groups for display purposes and in Gaussian input
• Specify nonstandard isotopes
• Customize fragment placement behavior
• Specify custom bonding parameters

Graphical Setup for Specific Calculations

Specify input for complex calculations via simple mouse/spreadsheet operations:

• Build unit cells for polymers, 2D surfaces and crystals (periodic boundary conditions)
  • Constrain to specific space group symmetry
• Assign atoms to ONIOM layers by
  • Direct selection
  • Bond proximity to specified atom
  • Absolute distance from specified atom
  • PDB file residue, secondary structure
  • Complex selection criteria
• View/specify MM atom types and charges
• Add/redefine redundant internal coordinates
• Specify frozen atoms/coordinates during optimizations
• Set atom equivalences for QST2/QST3 TS optimizations
• Manipulate MOs: Select, rearrange/reoccupy orbitals for CASSCF, etc.
• Define fragments for fragment guess/counterpoise calculations
  • Assign fragment-specific charges and spin multiplicities
• Include PDB data in molecule specification
• Select normal modes for frequency calculations
• Specify atoms for NMR spin-spin coupling
• Search for conformations using the GMMX add-on
• Full AMPAC integration if software is installed

Prepare and Run Gaussian Calculations

• Create input files via a menu-driven interface:
  • Select job/method/basis from pop-up menus; related options appear automatically
  • Supports all major Gaussian 16 features
  • Convenient access to commonly-used general options
  • Additional input can be entered; input sections in imported files are retained
  • Preview input file before saving/submitting
• Select solvent and specify other parameters for calculations in solution
• Specify Link 0 commands
• Specify settings for multiprocessor and cluster/network parallel jobs
• Use calculation schemes to set up jobs from templates
• "Quick launch" Gaussian jobs with a single mouse click
• Molecule specification created automatically
  • Optional connectivity section
• Monitor/control local Gaussian and utility processes
• Integrated, customizable queuing system
• Stream log files in a text-searchable window
• Initiate remote jobs via a script
• Generate job-specific input automatically
  • PBC translation vector for periodic structures like polymers and crystals
  • Orbital alterations
  • Multiple molecule specifications for QST2/QST3 transition state searches
  • Fragment guess and counterpoise per-fragment charge and spin multiplicity
• Apply calculation settings to a group of molecules with one click
• Save/submit identical jobs for a group of molecules in a single step, using unique file names

Examining and Visualizing Gaussian Results

• Select which jobs to open from multi-step results files
• Show calculation results summary, including basic information, optimization step data and thermochemical results
• Display results tables for a molecule group
• Examine atomic charges: numerical values, color atoms by charge, dipole moment vector
• Visualize atomic properties, predicted bond lengths and predicted bond orders
• Create surfaces and contours for molecular orbitals, electron density, electrostatic potential, spin density, NMR shielding density
  • Display formats: 3D solid, translucent or wire mesh; 2D contour
  • Color surfaces by a separate property
  • Specify the desired contour plane
  • Load cubes created by Gaussian; save computed cubes for future reuse; perform operations on cubes
• Animate normal modes:
  • Indicate motion via displacement vector, dipole derivative unit vector
  • Displace structures along normal mode
  • Select subset of modes for display
  • Save generated normal modes back to checkpoint file
  • Scale frequencies
  • Save animations as MP4 movies, with options for speed, aspect ratio, looping, time delay between frames and frames/loop
• Display spectra: IR, Raman, NMR, VCD, ROA, UV-Visible, etc.
  • Select Harmonic and/or Anharmonic results
  • Customize plot displays
  • Display multiple data sets on a single spectra plot, with optional conformational averaging
• Substitute isotopes in frequency analysis
• Specify incident light frequency for frequency-dependent calculations
• Display results from Gaussian trajectory calculations
• View energy plot of conformational search result set
• NMR Results:
  • Report absolute NMR chemical shifts or relative to reference compound
  • Export NMR summary data as text
• Animate structure sequences: geometry optimizations, IRC reaction paths, potential energy surface scans, BOMD and ADMP trajectories
  • Single play or continuous looping; play in reverse
  • Save animations as MP4 movies, with options for speed, aspect ratio and frame & endpoint delays
  • Plots of related data are also produced
• Display 3D surface plots for 2-variable scan calculations
• Customize plot and spectra displays by zooming, scaling, inverting, etc.
  • Add molecular properties to plots
  • Advanced plot customization; line color, canvas and background color, title, x- and y- axis settings, etc.
  • Mixture Editor for multiple overlaid plots
• Save any image to a file (including customizations):
  • Produce web graphics: JPEG, PNG and other formats
  • Produce publication quality graphics files and printouts: TIFF, JPEG, vector graphics EPS
  • Create images at arbitrary size and resolution
  • Select full color or high quality grey scale formats
  • Specify custom colors and/or background
• Save plots as images or textual data files
• Save animations in GIF, MNG, MP4 format or as individual frames
• Display PCM solvation cavity as a surface

Customize GaussView

Set/save preferences for most aspects of GaussView functionality:

• Control building toolbars individually
• Colors: per-element, molecule window background, surfaces, transparency
• Builder operation: atom and fragment join methods, adding hydrogens when needed, automated full or partial clean operations, etc.
• Gaussian 16 calculation settings
• Gaussian job execution methods
• Display modes
• Window placement and visibility
• Icon sizes
• File/directory locations
• Image capture and printing defaults
• Animation settings and movie defaults
• Clean function parameters
• Charge distribution display defaults
• Custom bonding parameters
• GaussView Tips facility
• Windows file extension associations
• Context sensitive help