405:
Gaussian, Inc. disputes the accuracy of these descriptions of its policy and actions, 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
381:
In 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
554:
Michael J. S. Dewar; Eve G. Zoebisch; Eamonn F. Healy; James J. P. Stewart (1985). "Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactions".
1439:
415:
366:
Gaussian 70, Gaussian 76, Gaussian 80, Gaussian 82, Gaussian 86, Gaussian 88, Gaussian 90, Gaussian 92, Gaussian 92/DFT, Gaussian 94, and
Gaussian 98, Gaussian 03, Gaussian 09, Gaussian 16.
399:
402:
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.
204:
calculations. The current version of the program is
Gaussian 16. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of
932:
879:
336:
295:
1921:
386:
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
1261:
241:
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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)
288:
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1389:
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394:
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1231:
663:"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis"
865:
529:
91:
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1646:
205:
189:
60:
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200:, a choice made to improve performance on the limited computing capacities of then-current computer hardware for
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1201:
970:
280:
888:
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702:
591:
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members of the
Gaussian collaboration community have been refused licenses from competing institutions.
332:
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230:
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as
Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of
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1302:
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674:
635:
122:
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994:
751:
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James J. P. Stewart (1989). "Optimization of parameters for semiempirical methods I. Method".
451:
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1802:
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373:. These were unofficial, unverified ports of the program to other computer platforms.
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55:
48:
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to speed up molecular electronic structure calculations as opposed to using
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369:
Other programs named 'Gaussian XX' were placed among the holdings of the
357:– CBS-QB3, CBS-4, CBS-Q, CBS-Q/APNO, G1, G2, G3, W1 high-accuracy methods
31:
568:
17:
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255:
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Exchange functionals: PBE, MPW, PW91, Slater, X-alpha, Gill96, TPSS.
208:, and since 1987 has been developed and licensed by Gaussian, Inc.
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According to the most recent
Gaussian manual, the package can do:
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1110:
832:
515:
398:(repeated without additional content in 2004), and in 2000, the
317:
Correlation functionals: PBE, TPSS, VWN, PW91, LYP, PL, P86, B95
267:
259:
861:
706:
621:"Note on an Approximation Treatment form Many-Electron Systems"
160:
169:
166:
1440:
List of quantum chemistry and solid-state physics software
850:
416:
List of quantum chemistry and solid-state physics software
133:
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1002:
993:
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492:Young, David (2001). "Appendix A. A.2.4 Gaussian".
154:
128:
116:
90:
68:
54:
42:
434:"Publisher's note: Sir John A. Pople, 1925-2004".
184:software package initially released in 1970 by
833:"Comments on the "Banned by Gaussian" Website"
873:
8:
819:"WATOC discussion on Computational Software"
392:. The controversy was also noted in 1999 by
37:
337:multi-configurational self-consistent field
1766:
1443:
1339:
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1090:
999:
902:
880:
866:
858:
36:
745:
722:"Software company bans competitive users"
686:
595:
661:Vosko, S.H.; L. Wilk; M. Nusair (1980).
557:Journal of the American Chemical Society
1262:List of protein-ligand docking software
426:
242:Semi-empirical quantum chemistry method
7:
355:Quantum chemistry composite methods
349:Quadratic configuration interaction
1087:List of molecular graphics systems
584:Journal of Computational Chemistry
436:Journal of Computational Chemistry
371:Quantum Chemistry Program Exchange
296:Møller–Plesset perturbation theory
25:
619:C. Møller; M. S. Plesset (1934).
1922:Computational chemistry software
150:
27:Computational chemistry software
1321:Molecular Operating Environment
1222:Molecular Operating Environment
914:Avalon Cheminformatics Toolkit
500:. Wiley-Interscience. p.
1:
793:Chemical and Engineering News
774:Chemical and Engineering News
395:Chemical and Engineering News
791:"Quantum Chemistry Uproar".
770:"Grumblings about Gaussian"
667:Canadian Journal of Physics
74:; 54 years ago
1938:
329:method) up to three layers
206:Carnegie Mellon University
190:Carnegie Mellon University
188:and his research group at
99:; 7 years ago
61:Carnegie Mellon University
29:
928:Chemistry Development Kit
805:10.1021/cen-v077n036.p027
470:"John Pople and Gaussian"
303:density functional theory
112:
86:
530:"Gaussian online manual"
362:Official release history
889:Computational chemistry
496:Computational Chemistry
182:computational chemistry
648:10.1103/PhysRev.46.618
606:10.1002/jcc.540100208
333:Complete active space
298:(MP2, MP3, MP4, MP5).
289:restricted open-shell
275:Self-consistent field
231:Universal force field
180:is a general purpose
97:Gaussian 16 / 2017
703:"Banned By Gaussian"
442:(9): fmv–vii. 2004.
384:bannedbygaussian.org
236:DREIDING force field
198:Slater-type orbitals
30:For other uses, see
1826:JME Molecule Editor
1075:Molecular modelling
799:(36): 27–30. 1999.
738:2004Natur.429..231G
679:1980CaJPh..58.1200V
640:1934PhRv...46..618M
569:10.1021/ja00299a024
516:"Gaussian Citation"
377:License controversy
281:Hartree–Fock method
221:Molecular mechanics
39:
1761:Skeletal structure
1335:Molecular dynamics
1041:Chemical WorkBench
720:Jim Giles (2004).
310:hybrid functionals
212:Standard abilities
44:Original author(s)
1909:
1908:
1839:
1838:
1755:
1754:
1434:Quantum chemistry
1428:
1427:
1329:
1328:
1256:Molecular docking
1250:
1249:
1177:Atomistix ToolKit
1101:Ascalaph Designer
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1068:
995:Chemical kinetics
989:
988:
563:(19): 3902–3909.
448:10.1002/jcc.20049
194:Gaussian orbitals
144:
143:
16:(Redirected from
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1888:Materials Studio
1767:
1565:Quantum ESPRESSO
1444:
1340:
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1091:
1000:
981:Discovery Studio
903:
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851:Official website
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705:. Archived from
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673:(8): 1200–1211.
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651:
625:
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532:. Archived from
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308:B3LYP and other
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1877:CrystalExplorer
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898:Cheminformatics
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780:(10): 29. 2004.
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747:10.1038/429231a
719:
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688:10.1139/p80-159
660:
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628:Physical Review
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343:Coupled cluster
214:
153:
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132:
108:
103:
101:
98:
78:
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69:Initial release
63:
35:
28:
23:
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5:
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1803:ACD/ChemSketch
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1172:ACD/ChemSketch
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843:External links
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838:
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712:
709:on 2018-08-10.
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634:(7): 618–622.
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597:10.1.1.457.684
590:(2): 209–220.
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305:(DFT) methods
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283:: restricted,
277:(SCF methods)
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248:Austin Model 1
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92:Stable release
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64:Gaussian, Inc.
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1770:Free software
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1094:Free software
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1081:visualization
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1003:Free software
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907:Free software
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732:(6989): 231.
731:
727:
723:
716:
713:
708:
704:
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689:
684:
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