GaussView

GaussViewは米Gaussian社純正のGaussian用プリポストプログラムです。Gaussian に渡す入力ファイルの作成の支援および、Gaussianによって計算された出力結果を可視化し、グラフィカルに分析の支援のために開発されたグラフィカル・ユーザーインターフェースです。UNIX版、Windows版、Mac版があります。サードパーティ製プリポストプログラムでは行えないような細かい操作も、GUI上で操作できることが特長です。
弊社ではGaussViewのライセンスの取り扱いをしております。

Status

名称: GaussView
最新バージョン:6

リリースノート: http://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

GaussViewは量子化学計算ソフトウェアGaussian専用の可視化ソフトウェアです。分子のモデリング、Gaussianによる量子化学計算の実行、分子軌道やスペクトルの可視化など、Gaussianを活用した計算・解析の一連の作業できます。

主な機能

分子のモデリング
Gaussianの実行
計算結果の可視化
エネルギー等のサマリー表示
原子電荷の表示
双極子モーメントのベクトル表示
基準振動モードのアニメーション
IR, Raman, NMR, VCD, ROA, UV-Visibleなどのスペクトルの表示
構造最適化や反応経路に沿った構造変化
対応ファイル形式
gjfのほか, mol2, sdf, cif等に対応

リリースノート

詳しくはこちらをご参照ください。

価格・ライセンス情報

価格やライセンスについてはこちらのページをご参照ください。

関連情報

マニュアル

チュートリアル

関連ソフトウェア

  • Gaussian
  • GaussRun – LinuxサーバのGaussianがPCで簡単に操作できる弊社オリジナルソフトウェア
  • QM plus – Gaussianをもっと便利にする弊社オリジナルソフトウェア

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