SeqQuest Analysis Tools

Under construction

This page provides a description of some of the analysis tools and utility codes available for use with Quest. The tool set for Quest is limited, not well organized, but is actively being developed. The following describe the principal tools currently available in some form:

• PROP1E - Mulliken populations, density of states, projected density of states
  Principal author: Art Edwards (AFRL)
  Required data: complex (requires Quest input file, several Quest output files, and user input), see PROP1E user guide
  
  
• OUTPOST - generates input for MOLDEN/JMOL molecular visualization
  Required data: ".hist" file from Quest job
  
  
• BONDS - n.n. distance analysis, atom coordination analysis
  Required data: Quest main input file, Quest ".geom" file
  
  
• RINGS - ring statistics analysis
  Required data: Quest main input file, Quest ".geom" file
  
  
• CELLS - generates larger supercells from primitive unit cells
  Required data: interactive user input