NWChem

Vignette Author: Jeff Hammond (jeff_hammond@acm.org)
Relationship to project: Developer and user 2006-present

Project home page: http://www.nwchem-sw.org/index.php/Main_Page

- What does this software do?

NWChem is a computational chemistry suite that performs a variety of simulations, 
including atomic orbital (local basis set) quantum chemistry methods,
plane-wave density-functional theory, mixed quantum-classical (QM/MM) methods, etc.

- What is the license?

ECL 2.0 (http://opensource.org/licenses/ECL-2.0), which is a derivative of the Apache 2.0 license.

- BRIEF history of the project, including funding sources?

Began at PNNL as part of the EMSL construction project in the mid 1990s.
Funded heavily by DOE since its inception.

- Are there commercial derivatives?  What form do they take?  Are companies making money off of derivative works?

No known commercial derivatives.

- Are there commercial packages that depend on or otherwise make use of this?

Some of the commercial molecular modeling front-ends have NWChem back-ends.  Need details...

- Are there companies using this package to develop new technology of any kind?  Please give specific examples if possible.

At least one major semiconductor company uses NWChem internally.  Details pending appropriate approval.

- Are there closed-source competitors or alternatives to this?  Please compare and contrast this OSS to these on all relevant axes.

There are numerous closed-source commercial competitors, the most important of which is Gaussian.

NWChem is superior to most competitive codes, irrespective of their license or cost, with respect
to parallel scalability, for which NWChem is often the best among production quantum chemistry codes.

The NWChem development team is composed primarily of DOE laboratory staff and is able to sustain
a long-term development and support culture not found in academic environments, which has some appeal to 
commercial users.