Genetic Code

In the News..

28-06-2006

GaussView 4 - coming soon

Gaussian Quick Launch & Job Schemes: Launch Gaussian without saving the molecule first, and save commonly-used calculation types as templates.

3D Scan Plots: Results from Scan calculations over 2 variables are displayed as a 3D plot.

Greatly expanded plot features for Spectra: Support for UV/Visual spectra and the ability to customize all spectrum plots,including frequency scaling.

Enhanced Fragment Library support.

Contour plots: Display surface slices. Also, much faster surface generation.

Movie files: Generate animations of geometry optimizations, IRCs and other calculation types as well as molecular vibrations from frequency jobs.
The Tommi Melon

GaussView 3.0/3.0W/3.0M

The easy to use grphical user interface in GaussView 3.0 makes using Gaussian 03 a simple and straightforward task. GaussView seamlessly interfaces with Gaussian 03 allowing placement of jobs and viewing of results.

GaussView 3.0 can perform the following:

  • Sketch in molecules using its advanced 3D Structure Builder, or load in molecules from standard files
  • Set up and submit Gaussian 03 jobs right from the interface, and monitor their progress as they run
  • Examine calculation results graphically via state-of-the-art visualization features: display molecular orbitals and other surfaces, view spectra, animate normal modes, geometry optimizations and reaction paths

GaussView supports all Gaussian 03 features, and it includes graphical facilities for generating keywords and options, molecule specifications and other input sections for even the most advanced calculation types. GaussView makes it simple to set up ONIOM layers, unit cells for Periodic Boundary Conditions jobs, CASSCF active spaces, molecule specifications for transition structure optimizations using the STQN method, and so on.GaussView supports all Gaussian 03 features, and it includes graphical facilities for generating keywords and options, molecule specifications and other input sections for even the most advanced calculation types. GaussView makes it simple to set up ONIOM layers, unit cells for Periodic Boundary Conditions jobs, CASSCF active spaces, molecule specifications for transition structure optimizations using the STQN method, and so on.

Building Molecules

GaussView includes an advanced Molecule Builder. You can use it to rapidly sketch in molecules and examine them in three dimensions. You can build molecules by atom, ring, group, amino acid and nucleoside, and you can also open PDB and other standard molecule files (hydrogen atoms can be added automatically with excellent accuracy and reliability).

Setting Up Gaussian 03 Calculations

GaussView’s Gaussian Calculation Setup window allows you to set up Gaussian 03 jobs in a simple and straightforward manner. All of the features of Gaussian 03 are supported by the interface, enabling you to prepare input for any job type.

Visualizing Gaussian Results

GaussView can graphically display a variety of Gaussian calculation results, including the following:

  • Molecular orbitals
  • Atomic charges
  • Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties
  • Surfaces may be displayed in solid, translucent and wire mesh modes.
  • Surfaces can be colored by a separate property.
  • Animation of the normal modes corresponding to vibrational frequencies
  • Animation of the steps in geometry optimizations, potential energy surface scans, intrinsic reaction coordinate (IRC) paths, and molecular dynamics trajectories from BOMD and ADMP calculations.

Animating Optimizations and Reaction Paths

GaussView 3.0 introduces several new animation capabilities in addition to displaying molecular vibrations corresponding to normal modes present in earlier versions. These new animation sequences can be viewed with GaussView, and the individual frames can be saved for import into animation/movie editing software.

Studying Periodic Systems

Gaussian 03 expands the range of chemical systems that it can model to periodic systems such as polymers and crystals via its periodic boundary conditions (PBC) methods. The PBC technique models these systems as repeating unit cells in order to determine the structure and bulk properties of the compound.

For example, Gaussian 03 can predict the equilibrium geometries and transition structures of polymers. It can also study polymer reactivity by predicting isomerization energies, reaction energetics, and so on, allowing the decomposition, degradation, and combustion of materials to be studied. Gaussian 03 can also model compounds’ band gaps

Setting Up Jobs for Periodic Systems

Gaussian 03 can perform Periodic Boundary Conditions (PBC) calculations in order to model periodic systems in condensed phases such as polymers, surfaces and crystals. GaussView 3.0 provides a rich PBC facility for creating the molecule specifications for such calculations, and the program takes care of creating the appropriate Gaussian 03 input from your graphically defined unit cell