Wikipedia
GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the three version differ considerably:
- GAMESS (UK), a fork of the General Atomic and Molecular Electronic Structure System computational chemistry software program
- GAMESS (US), a fork of the General Atomic and Molecular Electronic Structure System computational chemistry software program
- Firefly (computer program) or PC GAMESS, an ab initio computational chemistry program based on GAMESS (US) sources
GAMESS (US) is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System.As of December 2014, the GAMESS code lists its contributors as: Michael W. Schmidt, Kimberly K. Baldridge, Jerry A. Boatz, Stephen T. Elbert, 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, Mike 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, 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, And Yuriko Aoki,
Hirotoshi Mori And 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
The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. GAMESS (US) is maintained by the members of the Gordon research group at Iowa State University. GAMESS (US) source code is available at no cost, but is not considered open source, because of license restrictions.
GAMESS (UK) is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code split in 1981 into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. Many of the early developments in the UK version arose from the earlier UK based ATMOL program, which, unlike GAMESS, lacked analytical gradients for geometry optimisation.
GAMESS (UK) can perform a number of general computational chemistry calculations, including Hartree–Fock, Møller–Plesset perturbation theory (MP2 & MP3), Coupled cluster (CCSD & CCSD(T)), Density functional theory (DFT), configuration interaction (CI), and other advanced electronic structure methods. Calculation of valence bond wave functions are possible by the TURTLE code, due to J. H. van Lenthe.