Supercomputer Facility

Software

 

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A wide variety of computational chemistry software is available on the Origin 3400. The list below contains a brief description of the most commonly used software in the facility.

• ACES II -- series of programs for performing ab initio calculations
   
  
• GAMESS -- ab initio and semi-empirical quantum chemistry package
   
  
• Gaussian 98 -- electronic structure calculation package with density functional theory capabilities
   
  
• MOLPRO 2000.1 -- complete system of ab initio programs for molecular electronic structure calculations
   
  
• NWChem -- computational chemistry package for parallel supercomputers and workstation clusters
   
  
• Spartan -- ab initio and semi-empirical molecular orbital calculations and molecular mechanics software