March 15, 2018 update: ECCE is no longer a supported product of the EMSL user facility. New stable and development releases of ECCE are available at the FriendsofECCE GitHub site at FriendsofECCE
ECCE has been released as open source software! Both binary and source code distributions are available from the download link
The Extensible Computational Chemistry Environment (ECCE, pronounced "etch-ā") provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework enabling scientists to efficiently set up calculations and store, retrieve, and analyze the rapidly growing volumes of data produced by computational chemistry studies.
General Features
- Support for building molecular models.
- Graphical user interface to a broad range of electronic structure theory types. Supported codes currently include NWChem, GAMESS-UK, Gaussian 03™, Gaussian 98™, and Amica. Other codes are registered based on user requirements.
- Graphical user interface for basis set selection.
- Remote submission of calculations to UNIX and Linux workstations, Linux clusters, and supercomputers. Supported queue management systems include PBS™, LSF™, NQE/NQS™, LoadLeveler™ and Maui Scheduler.
- Three-dimensional visualization and graphical display of molecular data properties while jobs are running and after completion. Molecular orbitals and vibrational frequencies are among the properties displayed.
- Support for importing results from NWChem, Gaussian 94™, Gaussian 98™, and Gaussian 03™ calculations run outside of the ECCE environment.
- Extensive web-based help.
The ECCE application software currently runs on Linux workstations and is written in C++ using the wxWidgets user interface toolkit and OpenGL graphics. A virtual machine distribution of ECCE allows it to run on PC Windows as well as Mac OS X hosts. Ongoing development will extend ECCE to build and run calculations on periodic systems.
ECCE is a component of the Molecular Science Software Suite (MS3) developed at Pacific Northwest National Laboratory. In 1999, MS3 was recognized by R&D Magazine as one of the top 100 technologically significant new products of the year.
Learn more about MS3...