{{위키데이터 속성 추적}}
{{소프트웨어 정보
|logo = 
|name =
|developer              = [[아이오와 주립 대학교]] 퀀텀 케미스트리 그룹
|released               = {{시작 날짜와 나이|1977|10|01|df=yes}}
|latest release version = 2017년 4월 20일<!--Official website uses dates, not version numbers.  Also, should match next line exactly-->
|latest release date    = {{시작 날짜와 나이|2017|4|20}}
|latest preview version =
|latest preview date    = <!-- {{시작 날짜와 나이|2016|MM|DD}} -->
|status                 = 개발 중
|programming language = [[포트란]], [[C (프로그래밍 언어)|C]]
|operating system = [[마이크로소프트 윈도우|윈도우]]; [[유닉스]], [[유닉스 계열]]: [[리눅스]], [[FreeBSD]], 맥 [[macOS]]
|language = 영어
|genre = [[계산화학]]
|license = [[사유 소프트웨어|사유]] [[프리웨어]]
|website = {{URL|www.msg.chem.iastate.edu/gamess}}
}}

'''GAMESS (US)'''(General Atomic and Molecular Electronic Structure System)는 [[계산화학]] 프로그램을 위한 컴퓨터 [[소프트웨어]]이다.<ref>{{서적 인용|title =Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems|url =https://archive.org/details/computationalpra00davi_270| first1= David C. |last1= Young |publisher= Wiley-Interscience |year= 2001 |
isbn= 978-0-471-33368-5 |doi= 10.1002/0471220655
|chapter= Appendix A. A.2.3 GAMESS |page=[https://archive.org/details/computationalpra00davi_270/page/n362 335]}}</ref><ref>{{저널 인용|doi= 10.1002/jcc.540141112 |title= General atomic and molecular electronic structure system |url= https://archive.org/details/sim_journal-of-computational-chemistry_1993-11_14_11/page/1347 |year= 1993 |last1= Schmidt |first1= Michael W. |last2= Baldridge |first2= Kim K. |last3= Boatz |first3= Jerry A. |last4= Elbert |first4= Steven T. |last5= Gordon |first5= Mark S. |last6= Jensen |first6= Jan H. |last7= Koseki |first7= Shiro |last8= Matsunaga |first8= Nikita |last9= Nguyen |first9= Kiet A. |journal= Journal of Computational Chemistry |volume= 14 |pages= 1347–1363 |issue= 11 |last10= Su |first10= Shujun |last11= Windus |first11= Theresa L. |last12= Dupuis |first12= Michel |last13= Montgomery |first13= John A.}}  [http://www.cas.org/spotlight/bchem05/bchem05.html This is one of the most cited chemistry articles] {{웨이백|url=http://www.cas.org/spotlight/bchem05/bchem05.html |date=20111104155453 }} {{Webarchive|url=https://web.archive.org/web/20111104155453/http://www.cas.org/spotlight/bchem05/bchem05.html |date=2011-11-04 }}</ref><ref>{{서적 인용| first1= Mark S. |last1=Gordon |first2= Michael W. |last2=Schmidt |pages=1167–1189|chapter= Advances in electronic structure theory: GAMESS a decade later |chapter-url=http://www.msg.ameslab.gov/gamess/gamess_manual/gamess-05.pdf |title= Theory and Applications of Computational Chemistry, the first 40 years |publisher= Elsevier |doi=10.1016/B978-044451719-7/50084-6|editor1-first=C. E. |editor1-last=Dykstra |editor2-first= G.|editor2-last= Frenking|editor3-first= K. S.|editor3-last= Lim |editor4-first= G. E.|editor4-last= Scusaria |location= Amsterdam |year= 2005 |isbn= 978-0-444-51719-7}}</ref><ref>{{저널 인용|last8=Windus|first8=Theresa L. |last1= Schmidt |first1= Michael W. |last2= Baldridge |first2= Kim K. |last3= Boatz |first3= Jerry A. |last4= Jensen |first4= Jan H. |last5= Koseki |first5= Shiro |last6= Gordon |first6= Mark S. |last7= Nguyen |first7= Kiet A. |last9= Elbert |first9= Stephen T.|title= General Atomic and Molecular Electronic Structure System (GAMESS)|journal= QCPE Bulletin| volume =10|year= 1990|pages= 52–54|issn=0889-7514|oclc=7963600}}</ref><ref>As of December 2014, the GAMESS code lists its contributors as: [http://www.msg.chem.iastate.edu/~mike/ Michael W. Schmidt] {{웨이백|url=http://www.msg.chem.iastate.edu/~mike/ |date=20200203223431 }}, 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, [https://www.alcf.anl.gov/staff-directory/yuri-alexeev Yuri Alexeev], Pooja Arora, Andrey Asadchev, Rob Bell, Pradipta Bandyopadhyay, Jonathan Bentz, [https://www.linkedin.com/in/brettbode Brett Bode]{{깨진 링크|url=https://www.linkedin.com/in/brettbode }}, Kurt Brorsen, Caleb Carlin, Galina Chaban, Wei Chen, Cheol Ho Choi, Paul Day, Albert Defusco, Nuwan Desilva, Tim Dudley, Dmitri Fedorov, Graham Fletcher, [https://www.creighton.edu/ccas/chemistry/facultystaff/facultystaff/markfreitag/ Mark Freitag] {{웨이백|url=https://www.creighton.edu/ccas/chemistry/facultystaff/facultystaff/markfreitag/ |date=20180731062224 }}, [https://www.researchgate.net/profile/Kurt_Glaesemann Kurt Glaesemann], Dan Kemp, Grant Merrill, Noriyuki Minezawa, Jonathan Mullin, Takeshi Nagata, Sean Nedd, Heather Netzloff, Bosiljka Njegic, Ryan Olson,[https://www.afit.edu/BIOS/bio.cfm?facID=610 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.</ref> 오리지널 코드는 1977년 10월 1일 화학 프로젝트의 National Resources for Computations라는 이름으로 시작되었다.<ref>{{웹 인용|title=GAMESS Manual (Introduction) |url=http://www.msg.chem.iastate.edu/gamess/GAMESS_Manual/intro.pdf |author= Gordon Research Group}}</ref> 1981년, 이 코드는 GAMESS (US)와 [[GAMESS (UK)]]로 분리되었으며 지금은 서로 상당히 다른 코드가 되었다. GAMESS (US)는 [[아이오와 주립 대학교]]의 고든 리서치 그룹 구성원들에 의해 유지보수되고 있다.<ref>{{웹 인용|url=http://www.msg.chem.iastate.edu/|title=Gordon Group/GAMESS Homepage|website=www.msg.chem.iastate.edu}}</ref> GAMESS (US)의 소스 코드는 소스 코드 이용이 가능한 [[프리웨어]]로 제공되고 있으나 라이선스 제한으로 인해 [[오픈 소스 소프트웨어]]는 아니다.

== 기능 ==

{| class="wikitable sortable" style="font-size:86%"
|+ style="caption-side: bottom" | Summary of some basic GAMESS (US) abilities<br />C – conventional integrals storage<br />D – direct [[원자 궤도|atomic orbital]] (AO) integration<br />p – parallel execution<br />F – Fragment MO compatibility
|-
! SCFTYP=
! [[하트리-폭 방법|RHF]]
! [[:en:Restricted open-shell Hartree–Fock|ROHF]]
! [[:en:Unrestricted Hartree–Fock|UHF]]
! [[:en:Generalized valence bond|GVB]]
! [[:en:Multi-configurational self-consistent field|MCSCF]]
|-
! Energy
| {{yes|CDpF}}
| {{yes|CDpF}}
| {{yes|CDpF}}
| {{yes|CDp}}
| {{yes|CDpF}}
|-
! Analytic gradient
| {{yes|CDpF}}
| {{yes|CDpF}}
| {{yes|CDpF}}
| {{yes|CDp}}
| {{yes|CDpF}}
|-
! Numerical Hessian
| {{yes|CDpF}}
| {{yes|CDp}}
| {{yes|CDp}}
| {{yes|CDp}}
| {{yes|CDp}}
|-
! Analytic Hessian
| {{yes|CDpF}}
| {{yes|CDpF}}
| {{yes|CDpF}}
| {{yes|CDp}}
| {{yes|Dp}}
|-
! MP2 energy
| {{yes|CDpF}}
| {{yes|CDpF}}
| {{yes|CDp}}
| {{no}}
| {{yes|CDp}}
|-
! MP2 gradient
| {{yes|CDpF}}
| {{yes|Dp}}
| {{yes|CDp}}
| {{no}}
| {{no}}
|-
! CI energy
| {{yes|CDpF}}
| {{yes|CDp}}
| {{no}}
| {{yes|CDp}}
| {{yes|CDp}}
|-
! CI gradient
| {{yes|CD}}
| {{no}}
| {{no}}
| {{no}}
| {{no}}
|-
! CC energy
| {{yes|CDpF}}
| {{yes|CDF}}
| {{no}}
| {{no}}
| {{no}}
|-
! EOM energy
| {{yes|CD}}
| {{yes|CD}}
| {{no}}
| {{no}}
| {{no}}
|-
! DFT energy
| {{yes|CDpF}}
| {{yes|CDp}}
| {{yes|CDpF}}
| {{no}}
| {{no}}
|-
! DFT gradient
| {{yes|CDpF}}
| {{yes|CDp}}
| {{yes|CDpF}}
| {{no}}
| {{no}}
|-
!TD-DFT energy
| {{yes|CDpF}}
| {{no}}
| {{yes|CDpF}}
| {{no}}
| {{no}}
|-
!TDDFT gradient
| {{yes|CDpF}}
| {{no}}
| {{no}}
| {{no}}
| {{no}}
|-
! MOPAC energy
| {{yes}}
| {{yes}}
| {{yes}}
| {{yes}}
| {{no}}
|-
! MOPAC gradient
| {{yes}}
| {{yes}}
| {{yes}}
| {{no}}
| {{no}}
|}

== 같이 보기 ==
* [[GAMESS (UK)]]

== 각주 ==
{{각주}}

== 외부 링크 ==
* {{공식 웹사이트|www.msg.chem.iastate.edu/gamess}}
* {{URL|1=https://groups.google.com/group/gamess?hl=en |2=GAMESS Google Group}}
* {{URL|1=http://molecularmodelingbasics.blogspot.com/ |2=Jan Jensen's blog with some GAMESS tutorials}}
* {{URL|1=http://www.msg.chem.iastate.edu/gamess/documentation.html |2=GAMESS-US Documentation}}

[[분류:계산화학 소프트웨어]]