GAMESS (美国版)

GAMESS (美国版) 是一个常用的计算化学软件，其全名为通用原子分子电子结构系统（General Atomic and Molecular Electronic Structure System）。[2][3][4][5][6]作为美国国家化学计算资源（NRCC，National Resources for Computations in Chemistry）项目的一部分，GAMESS的代码于1977年10月1日开始编写。[7]1981年，源码分裂为两个分支，即美国版与英国版。时至今日，两个版本之间已经有很大差异。 其中美国版的源代码由美国爱荷华大学的Gordon研究组（页面存档备份，存于互联网档案馆）维护。 GAMESS美国版的源码是免费的，但由于软件许可证方面的限制，GAMESS 并非开源软件。

GAMESS
开发者爱荷华州立大学量子化学小组
目前版本
  • 2019 R1 Public Release[1]
编辑维基数据链接
操作系统Linux, FreeBSD, Unix和类Unix操作系统, Microsoft Windows, Mac OS X
类型计算化学
许可协议免费软件
网站http://www.msg.chem.iastate.edu/gamess/index.html

计算能力

GAMESS (US) 基本计算能力汇总
(C - 传统积分存储, D - direct AO integration, p - 并行计算, F - FMO计算)
SCFTYP= RHF ROHF UHF GVB MCSCF
能量 CDpF CDpF CDp CDp CDpF
解析计算梯度 CDpF CDpF CDp CDp CDpF
数值计算海森矩阵 CDpF CDp CDp CDp CDp
解析计算海森矩阵 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         -
MOPAC 梯度       - -

参见

参考文献

  1. ^ https://www.msg.chem.iastate.edu/GAMESS/versions.html; 检索日期: 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 （页面存档备份，存于互联网档案馆）
  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 (编). 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列出的贡献成员包括: 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]. （原始内容存档 (PDF)于2012-03-29）. 

外部链接