GAMESS (美國版)

GAMESS
開發者	愛荷華州立大學量子化學小組
當前版本	2019 R1 Public Release（2019年6月30日）;
操作系統	Linux, FreeBSD, Unix和類Unix操作系統, Microsoft Windows, Mac OS X
類型	計算化學
許可協議	免費軟件
網站	http://www.msg.chem.iastate.edu/gamess/index.html

GAMESS (美國版) 是一個常用的計算化學軟件，其全名為通用原子分子電子結構系統（General Atomic and Molecular Electronic Structure System）。^[2]^[3]^[4]^[5]^[6]作為美國國家化學計算資源（NRCC，National Resources for Computations in Chemistry）項目的一部分，GAMESS的代碼於1977年10月1日開始編寫。^[7]1981年，源碼分裂為兩個分支，即美國版與英國版。時至今日，兩個版本之間已經有很大差異。其中美國版的源代碼由美國愛荷華大學的Gordon研究組（頁面存檔備份，存於網際網路檔案館）維護。 GAMESS美國版的源碼是免費的，但由於軟件許可證方面的限制，GAMESS 並非開源軟件。

計算能力

GAMESS (US) 基本計算能力匯總
(C - 傳統積分存儲, D - direct AO integration, p - 並行計算, F - FMO計算)

SCFTYP=	RHF	ROHF	UHF	GVB	MCSCF
能量	CDpF	CDpF	CDp	CDp	CDpF
解析計算梯度	CDpF	CDpF	CDp	CDp	CDpF
數值計算海森矩陣	CDpF	CDp	CDp	CDp	CDp
解析計算海森矩陣	CDp	CDp	-	CDp	CDp
MP2 能量	CDpF	CDpF	CDp	-	CDp
MP2 梯度	CDpF	Dp	CDp	-	-
CI 能量	CDp	CDp	-	CDp	CDp
CI 梯度	CD	-	-	-	-
CC 能量	CDpF	-	-	-	-
EOM 能量	CD	-	-	-	-
DFT 能量	CDpF	CDp	CDp	-	-
DFT 梯度	CDpF	CDp	CDp	-	-
MOPAC 能量	Y	Y	Y	Y	-
MOPAC 梯度	Y	Y	Y	-	-

參見

計算化學

參考文獻

^ https://www.msg.chem.iastate.edu/GAMESS/versions.html; 檢索日期: 2019年11月6日.
^ Young, David C. Appendix A. A.2.3 GAMESS. Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. Wiley-Interscience. 2001: 335. ISBN 978-0-471-33368-5. doi:10.1002/0471220655.
^ Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.; Elbert, Steven T.; Gordon, Mark S.; Jensen, Jan H.; Koseki, Shiro; Matsunaga, Nikita; Nguyen, Kiet A. General atomic and molecular electronic structure system. Journal of Computational Chemistry. 1993, 14 (11): 1347–1363. doi:10.1002/jcc.540141112. This is one of the most cited chemistry articles （頁面存檔備份，存於網際網路檔案館）
^ Gordon, Mark S.; Schmidt, Michael W. Advances in electronic structure theory: GAMESS a decade later. C. E. Dykstra, G. Frenking. K. S. Lim and G. E. Scusaria (編). Theory and Applications of Computational Chemistry, the first 40 years. Amsterdam: Elsevier. 2005. ISBN 978-0-444-51719-7.
^ Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.; Jensen, Jan H.; Koseki, Shiro; Gordon, Mark S.; Nguyen, Kiet A.; Windus, Theresa L.; Elbert, Stephen T. General Atomic and Molecular Electronic Structure System (GAMESS). QCPE Bulletin. 1990, 10. ISSN 0889-7514. OCLC 7963600.
^ 2010年3月GAMESS列出的貢獻成員包括: Michael Schmidt, Kimberly Baldridge, Jerry Boatz, Stephen Elbert, Mark Gordon, Jan Jensen, Shiro Koseki, Nikita Matsunaga, Kiet Nguyen, Shujun Su, Theresa Windus, Michel Dupuis, John Montgomery, Ivana Adamovic, Christine Aikens, Yuri Alexeev, Pooja Arora, Andrey Asadchev, Rob Bell, Pradipta Bandyopadhyay, Jonathan Bentz, Brett Bode, Galina Chaban, Wei Chen, Cheol Ho Choi, Paul Day, Tim Dudley, Dmitri Fedorov, Graham Fletcher, Mark Freitag, Kurt Glaesemann, Dan Kemp, Grant Merrill, Jonathan Mullin, Takeshi Nagata, Sean Nedd, Heather Netzloff, Bosiljka Njegic, Ryan Olson, Mike Pak, Jim Shoemaker, Lyudmila Slipchenko, Sarom Sok, Jie Song, Tetsuya Taketsugu, Simon Webb, Soohaeng Yoo, Federico Zahariev, Joe Ivanic, Laimutis Bytautas, Klaus Ruedenberg,Kimihiko Hirao, Takahito Nakajima, Takao Tsuneda, Muneaki Kamiya, Susumu Yanagisawa, Kiyoshi Yagi, Mahito Chiba, Seiken Tokura, Naoaki Kawakami, Frank Jensen, Visvaldas Kairys, Hui Li, Walt Stevens, David Garmer, Benedetta Mennucci, Jacopo Tomasi, Henry Kurtz, Prakashan Korambath, Toby Zeng, Mariusz Klobukowski, Mark Spackman, Hiroaki Umeda, Karol Kowalski, Marta Wloch, Jeffrey Gour, Jesse Lutz, Piotr Piecuch, Monika Musial, Stanislaw Kucharski, Olivier Quinet, Benoit Champagne, Bernard Kirtman, Kazuya Ishimura And Shigeru Nagase, Dan Chipman, Haruyuki Nakano, Feng Long Gu, Jacek Korchowiec, Marcin Makowski, And Yuriko Aoki, Hirotoshi Mori And Eisaku Miyoshi, Tzvetelin Iordanov, Chet Swalina, Jonathan Skone, Sharon Hammes-Schiffer, Masato Kobayashi, Tomoko Akama, Hiromi Nakai, Peifeng Su, Dejun Si, Yali Wang, Hui Li
^ Gordon Research Group. GAMESS Manual (Introduction) (PDF). [2012-06-23]. （原始內容存檔 (PDF)於2012-03-29）.

外部連結

[wikidata-2c087997496d5daf4ab016164214bb6eaf073732-v3-1] ttps://www.msg.chem.iastate.edu/GAMESS/versions.html; 檢索日期: 2019年11月6日.

[2] Young, David C. Appendix A. A.2.3 GAMESS. Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. Wiley-Interscience. 2001: 335. ISBN 978-0-471-33368-5. doi:10.1002/0471220655.

[3] Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.; Elbert, Steven T.; Gordon, Mark S.; Jensen, Jan H.; Koseki, Shiro; Matsunaga, Nikita; Nguyen, Kiet A. General atomic and molecular electronic structure system. Journal of Computational Chemistry. 1993, 14 (11): 1347–1363. doi:10.1002/jcc.540141112. This is one of the most cited chemistry articles （頁面存檔備份，存於網際網路檔案館）

[4] Gordon, Mark S.; Schmidt, Michael W. Advances in electronic structure theory: GAMESS a decade later. C. E. Dykstra, G. Frenking. K. S. Lim and G. E. Scusaria (編). Theory and Applications of Computational Chemistry, the first 40 years. Amsterdam: Elsevier. 2005. ISBN 978-0-444-51719-7.

[5] Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.; Jensen, Jan H.; Koseki, Shiro; Gordon, Mark S.; Nguyen, Kiet A.; Windus, Theresa L.; Elbert, Stephen T. General Atomic and Molecular Electronic Structure System (GAMESS). QCPE Bulletin. 1990, 10. ISSN 0889-7514. OCLC 7963600.

[6] 2010年3月GAMESS列出的貢獻成員包括: Michael Schmidt, Kimberly Baldridge, Jerry Boatz, Stephen Elbert, Mark Gordon, Jan Jensen, Shiro Koseki, Nikita Matsunaga, Kiet Nguyen, Shujun Su, Theresa Windus, Michel Dupuis, John Montgomery, Ivana Adamovic, Christine Aikens, Yuri Alexeev, Pooja Arora, Andrey Asadchev, Rob Bell, Pradipta Bandyopadhyay, Jonathan Bentz, Brett Bode, Galina Chaban, Wei Chen, Cheol Ho Choi, Paul Day, Tim Dudley, Dmitri Fedorov, Graham Fletcher, Mark Freitag, Kurt Glaesemann, Dan Kemp, Grant Merrill, Jonathan Mullin, Takeshi Nagata, Sean Nedd, Heather Netzloff, Bosiljka Njegic, Ryan Olson, Mike Pak, Jim Shoemaker, Lyudmila Slipchenko, Sarom Sok, Jie Song, Tetsuya Taketsugu, Simon Webb, Soohaeng Yoo, Federico Zahariev, Joe Ivanic, Laimutis Bytautas, Klaus Ruedenberg,Kimihiko Hirao, Takahito Nakajima, Takao Tsuneda, Muneaki Kamiya, Susumu Yanagisawa, Kiyoshi Yagi, Mahito Chiba, Seiken Tokura, Naoaki Kawakami, Frank Jensen, Visvaldas Kairys, Hui Li, Walt Stevens, David Garmer, Benedetta Mennucci, Jacopo Tomasi, Henry Kurtz, Prakashan Korambath, Toby Zeng, Mariusz Klobukowski, Mark Spackman, Hiroaki Umeda, Karol Kowalski, Marta Wloch, Jeffrey Gour, Jesse Lutz, Piotr Piecuch, Monika Musial, Stanislaw Kucharski, Olivier Quinet, Benoit Champagne, Bernard Kirtman, Kazuya Ishimura And Shigeru Nagase, Dan Chipman, Haruyuki Nakano, Feng Long Gu, Jacek Korchowiec, Marcin Makowski, And Yuriko Aoki, Hirotoshi Mori And Eisaku Miyoshi, Tzvetelin Iordanov, Chet Swalina, Jonathan Skone, Sharon Hammes-Schiffer, Masato Kobayashi, Tomoko Akama, Hiromi Nakai, Peifeng Su, Dejun Si, Yali Wang, Hui Li

[7] Gordon Research Group. GAMESS Manual (Introduction) (PDF). [2012-06-23]. （原始內容存檔 (PDF)於2012-03-29）.

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