Dear Colleagues,
The Extensible Computational Chemistry Environment, ECCE (pronounced etch-ay), is a freely available suite of graphical user interface applications with underlying data management support. Many features for setup, submission, monitoring, and visualization of output from NWChem (http://www.emsl.pnl.gov/docs/nwchem), Gaussian 03, Gaussian 98, and Amica (http://gdanitz.hec.utah.edu/amica) electronic structure calculations are available. ECCE was first released in 1997 as a core component of the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory. The ECCE project team of computer scientists and computational chemists continue to provide new functionality and operational support. Version 3.2.1 of ECCE has recently been released and runs on Linux platforms with Intel Pentium and Itanium compatible processors, SGI workstations, and Sun workstations. Distributions of both the full ECCE software suite and just the three-dimensional direct manipulation Molecule Builder are available. New computational codes and features of existing codes not currently supported can be integrated into Ecce by users through a code registration capability.
This is the first time ECCE has been widely announced to the computational chemistry community beyond NWChem users and EMSL collaborators. More information about ECCE is available at our website, http://ecce.emsl.pnl.gov. Instructions for registering to download the free software are found at http://ecce.emsl.pnl.gov/using/download.shtml. You may subscribe to an email list for new ECCE release announcements at http://ecce.emsl.pnl.gov/support/mailing_list.shtml. Please send any questions to our support address, ecce-support/at/emsl.pnl.gov.
Gary Black
ECCE project lead, on behalf of the ECCE
team