GAMESS (US)

GAMESS
개발자	아이오와 주립 대학교 퀀텀 케미스트리 그룹
발표일	1977년 10월 1일(46년 전)
안정화 버전	2017년 4월 20일 / 2017년 4월 20일(7년 전)
프로그래밍 언어	포트란, C
운영 체제	윈도우; 유닉스, 유닉스 계열: 리눅스, FreeBSD, 맥 macOS
언어	영어
종류	계산화학
라이선스	사유 프리웨어
상태	개발 중
웹사이트	www.msg.chem.iastate.edu/gamess

GAMESS (US)(General Atomic and Molecular Electronic Structure System)는 계산화학 프로그램을 위한 컴퓨터 소프트웨어이다.^[1]^[2]^[3]^[4]^[5] 오리지널 코드는 1977년 10월 1일 화학 프로젝트의 National Resources for Computations라는 이름으로 시작되었다.^[6] 1981년, 이 코드는 GAMESS (US)와 GAMESS (UK)로 분리되었으며 지금은 서로 상당히 다른 코드가 되었다. GAMESS (US)는 아이오와 주립 대학교의 고든 리서치 그룹 구성원들에 의해 유지보수되고 있다.^[7] GAMESS (US)의 소스 코드는 소스 코드 이용이 가능한 프리웨어로 제공되고 있으나 라이선스 제한으로 인해 오픈 소스 소프트웨어는 아니다.

기능 편집

Summary of some basic GAMESS (US) abilities
C – conventional integrals storage
D – direct atomic orbital (AO) integration
p – parallel execution
F – Fragment MO compatibility
SCFTYP=	RHF	ROHF	UHF	GVB	MCSCF
Energy	CDpF	CDpF	CDpF	CDp	CDpF
Analytic gradient	CDpF	CDpF	CDpF	CDp	CDpF
Numerical Hessian	CDpF	CDp	CDp	CDp	CDp
Analytic Hessian	CDpF	CDpF	CDpF	CDp	Dp
MP2 energy	CDpF	CDpF	CDp	아니요	CDp
MP2 gradient	CDpF	Dp	CDp	아니요	아니요
CI energy	CDpF	CDp	아니요	CDp	CDp
CI gradient	CD	아니요	아니요	아니요	아니요
CC energy	CDpF	CDF	아니요	아니요	아니요
EOM energy	CD	CD	아니요	아니요	아니요
DFT energy	CDpF	CDp	CDpF	아니요	아니요
DFT gradient	CDpF	CDp	CDpF	아니요	아니요
TD-DFT energy	CDpF	아니요	CDpF	아니요	아니요
TDDFT gradient	CDpF	아니요	아니요	아니요	아니요
MOPAC energy	예	예	예	예	아니요
MOPAC gradient	예	예	예	아니요	아니요

같이 보기 편집

GAMESS (UK)

각주 편집

↑ Young, David C. (2001). 〈Appendix A. A.2.3 GAMESS〉. 《Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems》. Wiley-Interscience. 335쪽. doi:10.1002/0471220655. ISBN 978-0-471-33368-5.
↑ 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.; Su, Shujun; Windus, Theresa L.; Dupuis, Michel; Montgomery, John A. (1993). “General atomic and molecular electronic structure system”. 《Journal of Computational Chemistry》 14 (11): 1347–1363. doi:10.1002/jcc.540141112. This is one of the most cited chemistry articles Archived 2011년 11월 4일 - 웨이백 머신 보관됨 2011-11-04 - 웨이백 머신
↑ Gordon, Mark S.; Schmidt, Michael W. (2005). 〈Advances in electronic structure theory: GAMESS a decade later〉 (PDF). Dykstra, C. E.; Frenking, G.; Lim, K. S.; Scusaria, G. E. 《Theory and Applications of Computational Chemistry, the first 40 years》. Amsterdam: Elsevier. 1167–1189쪽. doi:10.1016/B978-044451719-7/50084-6. 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. (1990). “General Atomic and Molecular Electronic Structure System (GAMESS)”. 《QCPE Bulletin》 10: 52–54. ISSN 0889-7514. OCLC 7963600.
↑ As of December 2014, the GAMESS code lists its contributors as: Michael W. Schmidt Archived 2020년 2월 3일 - 웨이백 머신, Kimberly K. Baldridge, Jerry A. Boatz, Stephen T. Elbert, en:Mark S. Gordon, Jan H. Jensen, Shiro Koseki, Nikita Matsunaga, Kiet A. Nguyen, Shujun J. Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery, Ivana Adamovic, Christine Aikens, Yuri Alexeev, Pooja Arora, Andrey Asadchev, Rob Bell, Pradipta Bandyopadhyay, Jonathan Bentz, Brett Bode^{[깨진 링크(과거 내용 찾기)]}, Kurt Brorsen, Caleb Carlin, Galina Chaban, Wei Chen, Cheol Ho Choi, Paul Day, Albert Defusco, Nuwan Desilva, Tim Dudley, Dmitri Fedorov, Graham Fletcher, Mark Freitag Archived 2018년 7월 31일 - 웨이백 머신, Kurt Glaesemann, Dan Kemp, Grant Merrill, Noriyuki Minezawa, Jonathan Mullin, Takeshi Nagata, Sean Nedd, Heather Netzloff, Bosiljka Njegic, Ryan Olson,Michael Pak, Spencer Pruitt, Luke Roskop, Jim Shoemaker, Lyudmila Slipchenko, Tony Smith, Sarom Sok, Jie Song, Tetsuya Taketsugu, Simon Webb, Peng Xu, Soohaeng Yoo, Federico Zahariev, Joe Ivanic, Aaron West, 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, Kazuo Kitaura, Karol Kowalski, Marta Wloch, Jeffrey Gour, Jesse Lutz, Wei Li, en:Piotr Piecuch, Monika Musial, Stanislaw Kucharski, Olivier Quinet, Benoit Champagne, Bernard Kirtman, Kazuya Ishimura, Michio Katouda, Shigeru Nagase, Anna Pomogaeva, Dan Chipman, Haruyuki Nakano, Feng Long Gu, Jacek Korchowiec, Marcin Makowski, Yuriko Aoki, Hirotoshi Mori, Eisaku Miyoshi, Tzvetelin Iordanov, Chet Swalina, Jonathan Skone, Sharon Hammes-Schiffer, Masato Kobayashi, Tomoko Akama, Tsuguki Touma, Takeshi Yoshikawam Yasuhiro Ikabata, Hiromi Nakai, Shuhua Li, Peifeng Su, Dejun Si, Nandun Thellamurege, Yali Wang, Hui Li, Roberto Peverati, Kim Baldridge, Maria Barysz, Casper Steinmann, Hiroya Nakata, Yoshio Nishimoto, Stephan Irle.
↑ Gordon Research Group. “GAMESS Manual (Introduction)” (PDF).
↑ “Gordon Group/GAMESS Homepage”. 《www.msg.chem.iastate.edu》.

외부 링크 편집

GAMESS - 공식 웹사이트
GAMESS Google Group
Jan Jensen's blog with some GAMESS tutorials
GAMESS-US Documentation

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

[2] 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.; Su, Shujun; Windus, Theresa L.; Dupuis, Michel; Montgomery, John A. (1993). “General atomic and molecular electronic structure system”. 《Journal of Computational Chemistry》 14 (11): 1347–1363. doi:10.1002/jcc.540141112. This is one of the most cited chemistry articles Archived 2011년 11월 4일 - 웨이백 머신 보관됨 2011-11-04 - 웨이백 머신

[3] Gordon, Mark S.; Schmidt, Michael W. (2005). 〈Advances in electronic structure theory: GAMESS a decade later〉 (PDF). Dykstra, C. E.; Frenking, G.; Lim, K. S.; Scusaria, G. E. 《Theory and Applications of Computational Chemistry, the first 40 years》. Amsterdam: Elsevier. 1167–1189쪽. doi:10.1016/B978-044451719-7/50084-6. ISBN 978-0-444-51719-7.

[4] 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. (1990). “General Atomic and Molecular Electronic Structure System (GAMESS)”. 《QCPE Bulletin》 10: 52–54. ISSN 0889-7514. OCLC 7963600.

[5] As of December 2014, the GAMESS code lists its contributors as: Michael W. Schmidt Archived 2020년 2월 3일 - 웨이백 머신, Kimberly K. Baldridge, Jerry A. Boatz, Stephen T. Elbert, en:Mark S. Gordon, Jan H. Jensen, Shiro Koseki, Nikita Matsunaga, Kiet A. Nguyen, Shujun J. Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery, Ivana Adamovic, Christine Aikens, Yuri Alexeev, Pooja Arora, Andrey Asadchev, Rob Bell, Pradipta Bandyopadhyay, Jonathan Bentz, Brett Bode^{[깨진 링크(과거 내용 찾기)]}, Kurt Brorsen, Caleb Carlin, Galina Chaban, Wei Chen, Cheol Ho Choi, Paul Day, Albert Defusco, Nuwan Desilva, Tim Dudley, Dmitri Fedorov, Graham Fletcher, Mark Freitag Archived 2018년 7월 31일 - 웨이백 머신, Kurt Glaesemann, Dan Kemp, Grant Merrill, Noriyuki Minezawa, Jonathan Mullin, Takeshi Nagata, Sean Nedd, Heather Netzloff, Bosiljka Njegic, Ryan Olson,Michael Pak, Spencer Pruitt, Luke Roskop, Jim Shoemaker, Lyudmila Slipchenko, Tony Smith, Sarom Sok, Jie Song, Tetsuya Taketsugu, Simon Webb, Peng Xu, Soohaeng Yoo, Federico Zahariev, Joe Ivanic, Aaron West, 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, Kazuo Kitaura, Karol Kowalski, Marta Wloch, Jeffrey Gour, Jesse Lutz, Wei Li, en:Piotr Piecuch, Monika Musial, Stanislaw Kucharski, Olivier Quinet, Benoit Champagne, Bernard Kirtman, Kazuya Ishimura, Michio Katouda, Shigeru Nagase, Anna Pomogaeva, Dan Chipman, Haruyuki Nakano, Feng Long Gu, Jacek Korchowiec, Marcin Makowski, Yuriko Aoki, Hirotoshi Mori, Eisaku Miyoshi, Tzvetelin Iordanov, Chet Swalina, Jonathan Skone, Sharon Hammes-Schiffer, Masato Kobayashi, Tomoko Akama, Tsuguki Touma, Takeshi Yoshikawam Yasuhiro Ikabata, Hiromi Nakai, Shuhua Li, Peifeng Su, Dejun Si, Nandun Thellamurege, Yali Wang, Hui Li, Roberto Peverati, Kim Baldridge, Maria Barysz, Casper Steinmann, Hiroya Nakata, Yoshio Nishimoto, Stephan Irle.

[6] Gordon Research Group. “GAMESS Manual (Introduction)” (PDF).

[7] “Gordon Group/GAMESS Homepage”. 《www.msg.chem.iastate.edu》.

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