Gaussian (software)

GAUSSIAN is a written in the programming language Fortran computational chemistry software, it was initiated by the Nobel Prize winner John Anthony Pople. The name of the program derives from the use of linear combinations of Gaussians in order to achieve an acceleration of the calculation with respect to the Slater orbitals.

History

Originally, the Carnegie Mellon University was in possession of the rights to GAUSSIAN, later they went to the Gaussian Inc.. Pople itself was excluded from the development of the software in 1991, he and others were even further use of the software denies. The reason is that the excluded are working on competing programs or for companies who develop such programs. It is to be noted that similar programs within the research community in general be provided free of charge, as they are intended to scientific progress, not commercial use. The distribution policy of Gaussian Inc. has led, among other things, that some of the most successful and influential theoretical chemists in the world were excluded from the use of a program based on their own research (Banned by GAUSSIAN ), the results of them in the review processes of scientific must assess magazines. These allegations were published, among other relevant by Jim Giles in 2004 in Nature. Gaussian Inc. responds to such allegations, that the data of the publications were also reproducible with other programs that are, ironically, not least emerged due to the limited availability of GAUSSIAN (eg GAMESS (U.S.) ). Many of these competing programs have at least temporarily left GAUSSIAN in computing speed, accuracy and precision far behind, with the individual programs are usually less computational methods are available, but have optimized these far more intense. With the release of Gaussian 09 (Revision A.02 ) on 11 June 2009, however, this information is obsolete and may not reflect the current situation.

Despite these controversial licensing policy GAUSSIAN is very widespread and is considered one of the most important programs for computational chemistry.