| 词条 | Gaussian (software) |
| 释义 |
| name = | title = Gaussian | logo = | logo caption = | logo_size = | logo_alt = | screenshot = | caption = | screenshot_size = | screenshot_alt = | collapsible = | author = John Pople | developer = Carnegie Mellon University Gaussian, Inc. | released = {{Start date and age|1970}} | discontinued = | latest release version = Gaussian 16 | latest release date = {{Start date and age|2017}} | latest preview version = | latest preview date = | status = | programming language = | operating system = | platform = | size = | language = | language count = | language footnote = | genre = | license = | website = {{URL|www.gaussian.com}} }} Gaussian {{IPAc-en|ˈ|g|aʊ|s|i|ə|n}} is a general purpose computational chemistry software package initially released in 1970 by John Pople[1][2] and his research group at Carnegie Mellon University as Gaussian 70.[3] It has been continuously updated since then.[4] The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations. The current version of the program is Gaussian 16.[5] Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, and since 1987 has been developed and licensed by Gaussian, Inc. Gaussian quickly became a popular and widely used electronic structure program. Prof. Pople and his students and post-docs were among those who pushed the development of the package, including cutting-edge research in quantum chemistry and other fields. Standard abilitiesAccording to the most recent Gaussian manual, the package can do:[6]
Official release historyGaussian 70, Gaussian 76, Gaussian 80, Gaussian 82, Gaussian 86, Gaussian 88, Gaussian 90, Gaussian 92, Gaussian 92/DFT, Gaussian 94, Gaussian 98, Gaussian 03, Gaussian 09 and Gaussian 16. Other programs named 'Gaussian XX' were placed among the holdings of the Quantum Chemistry Program Exchange. These were unofficial, unverified ports of the program to other computer platforms. License controversyIn the past, Gaussian, Inc. has attracted controversy for its licensing terms that stipulate that researchers who develop competing software packages are not permitted to use the software. Some scientists consider these terms overly restrictive. The anonymous group bannedbygaussian.org[11] has published a list of scientists whom it claims are not permitted to use GAUSSIAN software. These assertions were repeated by Jim Giles in 2004 in Nature.[12] The controversy was also noted in 1999 by Chemical and Engineering News[13][14] (repeated without additional content in 2004), and in 2000, the World Association of Theoretically Oriented Chemists Scientific Board held a referendum of its executive board members on this issue with a majority (23 of 28) approving the resolution opposing the restrictive licenses.[15] Gaussian, Inc. disputes the accuracy of these descriptions of its policy and actions,[16] noting that all of the listed institutions do in fact have licenses for everyone but directly competing researchers. They also claim that not licensing competitors is standard practice in the software industry and members of the Gaussian collaboration community have been refused licenses from competing institutions. See also
References1. ^{{cite journal |title= Publisher's note: Sir John A. Pople, 1925-2004 |journal= Journal of Computational Chemistry |volume= 25 |issue= 9 |pages= fmv–vii |doi =10.1002/jcc.20049 |pmid= 15116364 |year= 2004}} 2. ^{{cite web|url=http://gaussian.com/people/?tabid=2 |title=John Pople and Gaussian}} 3. ^W. J. Hehre, W. A. Lathan, R. Ditchfield, M. D. Newton, and J. A. Pople, Gaussian 70 (Quantum Chemistry Program Exchange, Program No. 237, 1970) 4. ^{{cite book|title=Computational Chemistry|first=David |last=Young|publisher= Wiley-Interscience|year= 2001|chapter= Appendix A. A.2.4 Gaussian|page= 336}} 5. ^{{cite web|url=http://gaussian.com/citation/|title=Gaussian Citation}} 6. ^{{cite web|url=http://www.gaussian.com/g_tech/g09ur.htm|title= Gaussian online manual}} 7. ^{{cite journal |title= Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactions|author1=Michael J. S. Dewar |author2=Eve G. Zoebisch |author3=Eamonn F. Healy |author4=James J. P. Stewart |journal= Journal of the American Chemical Society |volume= 107 |issue=19 |pages= 3902–3909 |year= 1985 |doi= 10.1021/ja00299a024}} 8. ^{{cite journal |title= Optimization of parameters for semiempirical methods I. Method |author= James J. P. Stewart |journal= Journal of Computational Chemistry |volume= 10 |issue= 2 |pages= 209–220 |year= 1989 |doi= 10.1002/jcc.540100208|citeseerx= 10.1.1.457.684 }} 9. ^{{cite journal |title= Note on an Approximation Treatment form Many-Electron Systems |journal= Physical Review |volume= 46 |issue=7 |pages= 618–622 |year= 1934 |doi= 10.1103/PhysRev.46.618 |author1=C. Møller |author2=M. S. Plesset |bibcode=1934PhRv...46..618M|url= https://authors.library.caltech.edu/1753/1/MOLpr34.pdf }} 10. ^{{cite journal |last= Vosko |first= S.H. |author2=L. Wilk |author3=M. Nusair| title= Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis |journal= Canadian Journal of Physics |volume= 58 |pages= 1200–1211 |year= 1980 |doi= 10.1139/p80-159 |bibcode=1980CaJPh..58.1200V |issue= 8|url= http://www.escholarship.org/uc/item/23j4q7zm }} 11. ^{{cite web |url=https://web.archive.org/web/20180810083536/http://bannedbygaussian.org/ |title=Banned By Gaussian}} 12. ^{{cite journal |author=Jim Giles |year=2004 |journal=Nature |title=Software company bans competitive users |volume=429 |issue=6989 |page=231 |bibcode= 2004Natur.429..231G |doi=10.1038/429231a |pmid=15152213}} 13. ^{{cite journal |year=2004 |journal=Chemical and Engineering News |title=Grumblings about Gaussian |url=http://pubs.acs.org/isubscribe/journals/cen/82/i10/html/8210scic.html#Anchor-44867 |volume=82 |issue=10 |page=29}} 14. ^{{cite journal|title=Quantum Chemistry Uproar|journal=Chemical and Engineering News|volume=77 |issue=36 |pages=27–30|doi=10.1021/cen-v077n036.p027|year=1999}} 15. ^{{cite web|url=http://www.ch.ic.ac.uk/watoc/resolution.html |title=WATOC discussion on Computational Software}} 16. ^{{cite web |url=http://www.gaussian.com/silly |title= Comments on the "Banned by Gaussian" Website}} External links
1 : Computational chemistry software |
| 随便看 |
|
开放百科全书收录14589846条英语、德语、日语等多语种百科知识，基本涵盖了大多数领域的百科知识，是一部内容自由、开放的电子版国际百科全书。