Computational Software

The World Association of Theoretically Oriented Chemists (WATOC) held its 5th Triennial World congress in London last August, with 650 participating scientists. Prior to the congress the WATOC Scientific Board met to consider certain matters. Following a vigorous discussion, a committee of Josef Michl, Yitzhak Apeloig and Gernot Frenking was chosen to consider issues involving computational chemistry software. The committee subsequently produced the following resolution for consideration by the WATOC Scientific Board.

"A July 12, 1999 article in Chemical and Engineering News [page 27] describes discrimination in the distribution of a popular commercial quantum chemical program based on perceived or real connections of potential users with competitors. The Scientific Board of the World Association of Theoretically Oriented Chemists (WATOC) emphasizes the importance of a nondiscriminatory scientific environment, optimal for the further development of theoretical chemistry. While applauding policies that permit the distribution of the source code to academic users, WATOC deplores actions that restrict the use of the binary code by specific universities, computer centers, departments, professors, postdoctoral fellows, and graduate or undergraduate students, based on criteria such as the presence at these institutions of individuals associated with competing companies or their collaborators."

This resolution was distribute by written ballot to the 36 members of the WATOC Scientific Board, along with nomination forms for the year-2000 Schrödinger and Dirac Medals. Twenty-eight ballots were received: 23 voted to approve, three opposed the resolution, one abstained, and there was one "no vote".

WATOC emphasizes that this resolution is for information purposes only, and has no legal bearing.

Henry F. Schaefer III,
WATOC President, Athens, Ga.
We voted against the WATOC motion because we believe that we cannot agree to the blanket condemnation on restrictions on distribution of binary code. There are many issues here that need further debate before making the conclusions included in the motion.

We look forward to taking an active part in the WATOC committee that will look further into important issues such as distribution of source code to end users, free and fair competition, publication of algorithms used in programs, and other issues that have an impact on scientific openness and the commercial viability of software companies.

Michael Robb, King's College, London
Keiji Morokuma, Emory University, Atlanta
K. N. Houk, University of California, Los Angeles.