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
