GAUSSIAN

from Wikipedia, the free encyclopedia

GAUSSIAN is a computer chemistry software written in the programming language Fortran , it was initiated by the Nobel Prize winner John Anthony Pople . The name of the program comes from the use of linear combinations from Gaussian functions in order to accelerate the calculation compared to the Slater orbitals .

history

Carnegie Mellon University originally owned the rights to GAUSSIAN, which later went to Gaussian Inc. Pople himself was excluded from further development of the software in 1991, and he and others were even denied further use of the software. The reason given is that the excluded work on competing programs or for companies that develop such programs. It should be noted that comparable programs are usually made available free of charge within the research community, as they are intended to promote scientific progress, not commercial use. The distribution policy of Gaussian Inc. has led, among other things, to the fact that some of the most successful and influential theoretical chemists in the world have been banned from using a program due to their own research activities ( Banned by GAUSSIAN ), the results of which have been included in the review processes of the scientific Have to judge magazines. These allegations were published in 2004 by Jim Giles in Nature , among others . Gaussian Inc. replies to such allegations that the data of the publications can also be reproduced with other programs, which ironically arose not least due to the limited availability of GAUSSIAN (e.g. GAMESS (US) ). Many of these competing programs have at least temporarily left GAUSSIAN far behind in terms of computing speed, freedom from errors and accuracy, whereby the individual programs generally provide fewer computing methods, but have optimized them far more intensively. With the publication of Gaussian 09 (revision A.02) on June 11, 2009, this information has become obsolete and cannot reflect the current situation.

Despite this controversial licensing policy, GAUSSIAN is very widespread and is considered one of the most important programs for computer chemistry.

Web links

Individual evidence

  1. ↑ Jim Giles, Software company bans competitive users , Nature, 429 (2004) p. 231.