Subject: CCL:Extensible Computational Chemistry Environment

From: "Black, Gary D" <gary.black/at/pnl.gov>
Date: Thu, 22 Jul 2004 12:20:01 -0700

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