GAMESS (US)

GAMESS (US)(General Atomic and Molecular Electronic Structure System)는 계산화학 프로그램을 위한 컴퓨터 소프트웨어이다.  This is one of the most cited chemistry articles  As of December 2014, the GAMESS code lists its contributors as: Michael W. Schmidt , 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, 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 , 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. 오리지널 코드는 1977년 10월 1일 화학 프로젝트의 National Resources for Computations라는 이름으로 시작되었다. 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. GAMESS (US)의 소스 코드는 소스 코드 이용이 가능한 프리웨어로 제공되고 있으나 라이선스 제한으로 인해 오픈 소스 소프트웨어는 아니다.

 기능 

 Summary of some basic GAMESS (US) abilitiesC – conventional integrals storageD – direct atomic orbital (AO) integrationp – parallel executionF – Fragment MO compatibility SCFTYP= RHF ROHF UHF GVB MCSCF Energy      Analytic gradient      Numerical Hessian      Analytic Hessian      MP2 energy      MP2 gradient      CI energy      CI gradient      CC energy      EOM energy      DFT energy      DFT gradient     TD-DFT energy     TDDFT gradient      MOPAC energy      MOPAC gradient     

 같이 보기 
 GAMESS (UK)

 각주 

 외부 링크 





분류:계산화학 소프트웨어