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GaussView 3.0 Features

Features new to GaussView 3.0 are marked in bold type.

Build and Examine Molecules in 3 Dimensions

• Build structures by atom, functional group, ring, amino acid (central fragment, amino-terminated and carboxyl-terminated forms) or nucleoside (central fragment, C3'-terminated, C5'-germinated and free nucleoside forms).



• Show or hide as many builder panels as desired.
• Define custom fragment libraries.
• Open PDB files an other standard molecule file formats.
• Optionally add hydrogens to structures automatically, with excellent accuracy.
• Graphically examine & modify all structural parameters.
• Rotate even large nolecules in 3 dimensions: translation, 3D rotation and zooming are all accomplished via simple mouse operations.



• Move multiple molecues in the same window individually or as a group.
• Adjust the orientation of any molecule display.
• View molecules in several display mode: wire frame, tubes, ball and stick of space fill stye.



• Display multiple views of the same structure.
• Customize element colors and window backgrounds.
• Use the advanced Clean function to rationalize sketched-in structures.
• Constrain molecular structure to a specific symmetry (point group).
• Recomputre bonding on demand.
• Build unit cells for 1, 2 and 3 dimensional periodic boundary conditions calculations (including constraining to a specific space group symmetry).
• Specifiy ONIOM layer assignments in several simple, intuitive ways: by clicking on the desired atoms, by bond attachment proximity to a specified atom, by absolute distance from a specified atom, and by PDB file residue.

Set Up Gaussian 03 Calculations

• Molecule specification input is set up automatically.
• Specify additional redundant internal coordinates by clicking on the appropriate atoms and optionally setting the value.
• Specify the input for any Gaussian 03 calculation type.



• Select the job from a pop-up menu. Related options automatically appear in the dialog.
• Select any method and basis set from pop-up menus.
• Set up calculations for systems in solution. Select the desired solvent from a pop-up menu.
• Set up calculations for solids using the periodic boundary conditions method. GaussView specifies the translation vectors automatically.
• Set up molecule specifications for QST2 and QST3 transition state searches using the Builder's molecule group feature to transform one structure into the reactants, products and/or transition state guess.
• Select orbitals for CASSCF calculations using a graphical MO editor, rearranging the order and occupations with the mouse.
• Start and monitor local Gaussian jobs.
• Start remote jobs via a custom script.

Visualize Gaussian 03 Results

• Show calculation results summary.
• Examine atomic changes: display numerical values or color atoms by charge (optionally selecting custom colors).
• Create surfaces for molecular orbitals, electron density, electrostatic potential, spin density, or NMR shielding density from Gaussian job results.



• Display as solid, translucent or wire mesh.
• Color surfaces by a separate property.
• Load and display any cube created by Gaussian 03.
• Animate normal modes associated with vibrational frequencies (or indicate the motion with vectors).
• Display spectra: IR, Raman, NMR, VCD.



• Display absolute NMR results or results with respect to an available reference compound.
• Animate geometry optimizations, IRC reaction path following, potential energy surface scans, and BOMD and ADMP trajectories.
• Produce web graphics and publication quality graphics files and printouts.



• Save/print images at arbitrary size and resolution.
• Create TIFF, JPEG, PNG, BMP and vector grpahics EPS files.
• Customize element, surface, charge and background colors, or select high quality gray scale output.

Specify and Save User Preferences

Customize many aspects of GaussView functionality:

• How the Builder operates: atom and fragment join methods, adding hydrogens when needed, automated full of partial clean operations, and the like.
• Default Gaussian 03 calculation settings.
• Gaussian 03 job execution methods.
• Default display modes, vibrational mode animation, color settings, and similar items.
• Window placement and visibility.
• Default folder locations (including defaulting to the current working directory).
• Image capture and printing defaults.
• Clean function parameters.