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Encyclopedia > GAUSSIAN

GAUSSIAN is a computational chemistry software program, first written by John Pople.[1] The name originates from Pople's use of Gaussian orbitals to speed up calculations compared to those using Slater-type orbitals. The practice improved performance on slower computer hardware and facilitated the growth of computational chemistry, particularly ab initio methods such as Hartree-Fock. Gaussian's copyright was originally held by Carnegie Mellon University, and later by Gaussian, Inc. Computational chemistry is a branch of chemistry that uses the results of theoretical chemistry incorporated into efficient computer programs to calculate the structures and properties of molecules and solids, applying these programs to complement the information obtained by actual chemical experiments, predict hitherto unobserved chemical phenomena, and solve related problems. ... Computer software (or simply software) refers to one or more computer programs and data held in the storage of a computer for some purpose. ... Sir John Anthony Pople, FRS, (October 31, 1925 – March 15, 2004) was a theoretical chemist. ... Definition and mathematical form Gaussian orbitals, a. ... Slater-type orbitals are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. ... Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. ... In computational physics and computational chemistry, the Hartree-Fock (HF) or self-consistent field (SCF) calculation scheme is a self-consistent iterative variational procedure to calculate the Slater determinant (or the molecular orbitals which it is made of) for which the expectation value of the electronic molecular Hamiltonian is minimum. ... Carnegie Mellon University is a private research university in Pittsburgh, Pennsylvania, United States. ...


Gaussian quickly became a popular and widely-used electronic structure program. Prof. Pople and his research group were among those who pushed the development of the package, including cutting-edge research in quantum chemistry and other fields. Quantum chemistry is a branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry. ...


Gaussian, Inc. has recently attracted controversy for its licensing terms, which some scientists consider overly restrictive. In particular, scientists and others who work with competing software packages have been denied licenses to use the software, and peers who permit such scientists access to the software have also been "banned" from using it; according to bannedbygaussian.org,[2] the list of scientists so banned included John Pople (the program's initial creator) prior to his death in 2004. Several notable academic institutions, including Caltech and U.C. Berkeley, the site claims, have been blacklisted in their entirety. This controversial practice has been remarked on by publications such as Nature[3] and Chemical and Engineering News[4] Additionally, the World Association of Theoretically Oriented Chemists Scientific Board, held a referendum of its members on this issue. 23 voted to approve the resolution deploring the practice. Three opposed the resolution, one abstained, and there was one "no vote".[5]. California Institute of Technology The California Institute of Technology (commonly known as Caltech) is a private, coeducational university located in Pasadena, California, in the United States. ... The University of California, Berkeley (also known as Cal, UC Berkeley, UCB, or simply Berkeley) is a prestigious, public, coeducational university situated in the foothills of Berkeley, California to the east of San Francisco Bay, overlooking the Golden Gate and its bridge. ... Nature is a prominent scientific journal, first published on 4 November 1869. ... Chemical & Engineering News is a weekly chemistry news magazine published by the American Chemical Society. ... The World Association of Theoretical and Computational Chemists (WATOC) is a scholarly association founded in 1982 in order to encourage the development and application of theoretical methods in chemistry, particularly quantum chemistry and computational chemistry. ...


Gaussian corporation refutes[6] the claims of bannedbygaussian.org, citing the fact that even some "banned" campuses have had their licenses reinstated after the resulting legal issues were sorted out. They also claim that licenses have in fact been issued to all universities that bannedbygaussian.org claims have been blacklisted; the terms of the license merely state that no one who develops competing software will be allowed to use Gaussian, as that would give their competitors an unfair competitive advantage. Since all methods used by the program are published in the scientific literature, they claim this only prevents easy implementation of calculations in other packages (via copying of their source code and/or reverse engineering of their software). The license therefore only affects competition in the (extremely competitive) field of computational chemistry, as intended, and the underlying science is open and peer reviewed.


References

  1. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.4 pg 336, Gaussian
  2. ^ http://www.bannedbygaussian.org
  3. ^ Jim Giles (May 20, 2004). "Software company bans competitive users". Nature 429. Retrieved on June 25, 2007. 
  4. ^ "Grumblings about Gaussian". Chemical and Engineering News 82 (10). 
  5. ^ http://www.ch.ic.ac.uk/watoc/resolution.html
  6. ^ http://www.gaussian.com/libel.htm

is the 176th day of the year (177th in leap years) in the Gregorian calendar. ...

See also

GAMESS is a computational chemistry software program. ... MOLCAS is an ab initio computational chemistry program, developed at Lund University. ... MOLPRO is a software package used for accurate quantum chemical ab initio calculations. ... MPQC is a computational chemistry software program. ... PSI is a computational chemistry package originally written by the research group of H. F. Schaefer III. Primary development of PSI3 has been carried out by Daniel Crawford, David Sherrill, Edward Valeev, and Rollin King. ... Q-Chem is a computational chemistry software program. ...

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