Key features of MaSK include ability to:

General:

• Read 7 formats: GAMESS output, GAMESS input, Gaussian output, and Gaussian input, MDL Molfile(.mol, .sd, .sdf), Tripos Mol2 (.mol2), and XMol XYZ (.xyz)
• Save file as GAMESS input or export geometries into MDL Molfile(.sdf), Tripos Mol2 (.mol2), and XMol XYZ (.xyz) files
• Visualize molecules in 4 styles: balls and sticks, spheres, tubes, and wireframe
• Choose between orthographic and perspective view
• Show/hide hydrogen bonds, atom names and numbers
• Visualize coordinate axes
• Measure distances, angles, dihedral angles, and angles between planes (and monitor their changes during optimization)
• Save images as JPEG, GIF, BMP or PNG graphics files
• Copy image to the clipboard to paste in other application
• Modify input geometry as Z-matrix (including automatic and manual atom addition or automatic functional group addition) or Cartesian coordinates
• Set input options for GAMESS job and save as GAMESS Input file
• Submit GAMESS (PC GAMESS version) job from within the MaSK
• Check the status of a PC GAMESS calculation
• Terminate PC GAMESS calculation

Results:

• Visualize all steps of optimization as a movie or step-by-step
• Visualize all optimized points of the Intrinsic Reaction Coordinate (IRC) following
• Visualize calculated Mulliken (GAMESS and Gaussian) and Lowdin (GAMESS) charges
• Visualize vibrational modes as animation or as vectors
• View optimization energy graph (SCF-only energies for Gaussian output)
• Visualize dipole direction
• Visualize molecular orbitals with multiple options
• Visualize electron and spin densities
• Visualize molecular electrostatic potential plotted onto the electron density
• Show brief or extended summaries of the results
• Export Potential Energy Surface scan results from GAMESS calculations to CSV file format for use in spreadsheet applications

Customization: