GaussView makes using Gaussian 03 simple and straightforward:
- 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.
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.
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 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.
