GaussView 5.0

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New Features in GaussView 5

Some of the new features in GaussView 5 are listed below.

Examine Molecular Structures

  • Use multiple synchronized or independent views of same structur: Customise display layout
  • Highlight, display or hide atoms based on rich selection capabilities:  Persistent highlighting available

Building/Modifying Molecules

  • Import standard molecule file formats:Include/discard waters on PDF import, Optionally apply standard residue bonding on PDF import, Include/convert lone pairs for .mol2
  • Place atom/fragment at centroid position of selected atoms
  • Specify nonstandard isotopes
  • Define named groups of atoms via:
    • Click and marquee selection modes (customizable)
    • Select by PDB resuide and/or secondary structure (e.g., chain)
    • Use groups for display purposes and in Gaussian input

Setup Features for Specific Job Types

  • Specify frozen atoms/coordinates during geometry optimizations
  • 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

Prepare and Run Gaussian Calculations

  • Supports all Gaussian 09 features
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