計算化学 ソフトウェア

名称： GaussView
最新バージョン：6

リリースノート： https://gaussian.com/gv6glance/

GaussView 6 Features at a Glance

Features new to GaussView 6 are in blue; features enhanced in GaussView 6 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 (.gjfand .com), output (.log), checkpoint (.chk and .fchk), cube (.cub), and frequency (.gfrq) files
  • ・Sybyl .mol2, .ml2.; include/convert .mol2lone 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 structureswith an advanced clean function
• ・Recompute bonding on demand
• ・Increase or decreasesymmetry 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, & brushselection 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, MP4format 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, moleculewindow 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