The Extensible Computational Chemistry Environment (ECCE, pronounced "etch-ā") provides a sophisticated

graphical user interface The GUI ( "UI" by itself is still usually pronounced . or ), graphical user interface, is a form of user interface that allows users to interact with electronic devices through graphical icons and audio indicator such as primary notation, inste ...

, 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 Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...

studies.

Major features

* Support for building molecular models. * Graphical user interface to a broad range of electronic structure theory types. Supported codes currently include

NWChem NWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. ...

GAMESS (UK) General Atomic and Molecular Electronic Structure System (GAMESS-UK) is a computer software program for computational chemistry. The original code split in 1981 into GAMESS-UK and GAMESS (US) variants, which now differ significantly. Many of the e ...

Gaussian Carl Friedrich Gauss (1777–1855) is the eponym of all of the topics listed below. There are over 100 topics all named after this German mathematician and scientist, all in the fields of mathematics, physics, and astronomy. The English eponymo ...

03,

98, and Amica. Other codes are registered based on user requirements. *

Graphical user interface The GUI ( "UI" by itself is still usually pronounced . or ), graphical user interface, is a form of user interface that allows users to interact with electronic devices through graphical icons and audio indicator such as primary notation, inste ...

for basis set selection. * Remote submission of calculations to

UNIX Unix (; trademarked as UNIX) is a family of multitasking, multiuser computer operating systems that derive from the original AT&T Unix, whose development started in 1969 at the Bell Labs research center by Ken Thompson, Dennis Ritchie, and ot ...

and

Linux Linux ( or ) is a family of open-source Unix-like operating systems based on the Linux kernel, an operating system kernel first released on September 17, 1991, by Linus Torvalds. Linux is typically packaged as a Linux distribution, which ...

workstations A workstation is a special computer designed for technical or scientific applications. Intended primarily to be used by a single user, they are commonly connected to a local area network and run multi-user operating systems. The term ''workstat ...

, Linux clusters, and

supercomputers A supercomputer is a computer with a high level of performance as compared to a general-purpose computer. The performance of a supercomputer is commonly measured in floating-point operations per second (FLOPS) instead of million instructions p ...

. 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 orbital In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding ...

s 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.

External links

*
Git Hub source code
Computational chemistry software Molecular modelling software {{computer-chemistry-stub

Major features

See also

External links