About MSCF

HPC Center Mol Science Software Scientific Consulting Graphics & Vis Lab Partners & Links Research Highlights

Getting Started

Submitting Proposals Accounts Required 1st Time Logging In FAQ

Accounts

Getting An Account Managing Allocations User Support User Policies

Using Resources

File Systems MSCF Software Submit & Manage Jobs Store & Backup Data FAQ

Computer Hardware

Parallel Computers NWfs Graphics & Vis Workstations & Other

Software

Applications NWChem Ecce ParSoft Job Management Compilers System Software

Visualization

VisLab Virtual Tour Services Visualization Gallery Contacts Equipment List

Training

Software Tutorials Workshops/Classes Scientific Consulting User Docs for Apps

Events

Workshops/Classes Meetings

System Reports

System Announcements Current Job Sample NWfs Status User Tips

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Molecular Science Computing Facility
Training

User Documentation for Application Software

See the Software section for more MSCF software information.

NWChem Computational Chemistry Software

• NWChem User Manual
  Release 4.1 documentation
• How to Run Large Jobs on MPP2

Extensible Computational Chemistry Environment (Ecce)

• Ecce Online Help
  The web-based user documentation used by the software
• Setting Up and Running a Calculation with Ecce
  A summary and example of using Ecce tools to run a simple calculation with NWChem (- Ecce online help)
• Building a Simple Molecule in Ecce
  An example of using the Ecce Builder to construct a simple molecule for use in a calculation (- Ecce online help)