GAMESS swMATH ID: 3002 Software Authors: Fletcher, Graham D.; Schmidt, Michael W.; Bode, Brett M.; Gordon, Mark S. Description: GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment potentials, or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including infinite order two component scalar corrections, with various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated treatments to be used on very large systems, by dividing the computation into small fragments. Nuclear wavefunctions can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by the NEO code. Homepage: http://www.msg.ameslab.gov/gamess/versions.html Programming Languages: Fortran, C Operating Systems: Linux, Windows, Mac OS Keywords: quantum chemistry Related Software: GAUSSIAN; NWChem; Quantum Espresso; Open Babel; Gromacs; MacMolPlt; GAMESS-UK; VMD; MOLDEN; Python; Avogadro; OCTOPUS; CUDA; NAMD; XMHFL; Quantum Mobile; Spack; VirtualBox; CONQUEST; DCore Cited in: 36 Publications Further Publications: http://www.msg.ameslab.gov/publications/publications.html Standard Articles 1 Publication describing the Software, including 1 Publication in zbMATH Year The distributed data interface in GAMESS. Zbl 0960.68560Fletcher, Graham D.; Schmidt, Michael W.; Bode, Brett M.; Gordon, Mark S. 2000 all top 5 Cited by 115 Authors 3 Gordon, Mark S. 2 Hasse, Hans 2 Kendall, Ricky A. 2 Lyakhov, K. A. 2 Pechen, Alexander Nikolaevich 2 Schmidt, Michael W. 2 Schnabel, Thorsten 2 Vrabec, Jadran 1 Abramson, David 1 Adamowicz, Ludwik 1 Alexeev, Yuri 1 Anderson, Amos G. 1 Anisimov, Viktor Aleksandrovich 1 Aspuru-Guzik, Alán 1 Augstein, B. B. 1 Avery, Patrick 1 Babinec, Peter 1 Bajdich, Michal 1 Baldridge, Kim K. 1 Belobrov, Peter I. 1 Bentz, Jonathan L. 1 Bock, Nicolas 1 Bode, Brett M. 1 Bogdanov, Alexander V. 1 Bolding, Barry 1 Bortolato, Eduardo 1 Braams, Bastiaan J. 1 Brescansin, L. M. 1 Bursill, Leslie A. 1 Camilo, Alexandre jun. 1 Cancès, Eric 1 Castro, María Eugenia 1 Challacombe, Matt 1 Cody Jones, N. 1 de la Paz, Antonio Alvarez 1 De Matos, Jonathan 1 De Souza, Paulo S. L. 1 Denisov, Ivan A. 1 Dongarra, Jack J. 1 Eckl, B. 1 Falls, Zackary 1 Famulari, A. 1 Fedorov, Dmitri G. 1 Figueira de Morisson Faria, Carla 1 Fletcher, Graham D. 1 Fukuda, Mituhiro 1 Fuster, Franck 1 Gao, Bin 1 Gianinetti, E. 1 Goddard, William A. III 1 Gonçalves, Ronaldo A. L. 1 Gorbachev, Yuriy E. 1 Grishanov, Evgeniy N. 1 Howlin, Brendan J. 1 Hu, Guanghui 1 Hülsmann, Marco 1 Kalé, Laxmikant V. 1 Kanazawa, Kenji 1 Kasprzhitskii, Anton 1 Khokhriakov, N. V. 1 Kitaura, Kazuo 1 Köddermann, Thorsten 1 Komeiji, Yuto 1 Krämer, Andreas 1 Krokidis, Xénophon 1 Kuang, Yang 1 Lazorenko, Georgy 1 Leszczynski, Jerzy 1 Liu, Xin 1 Machado, L. E. 1 Martini, João Angelo 1 McMahon, Peter L. 1 Mennucci, Benedetta 1 Mitas, Lubos 1 Moroni, F. 1 Muñoz-Caro, Camelia 1 Nakata, Maho 1 Nemoto, Tadashi 1 Niño, Alfonso 1 Noury, Stéphane 1 Olson, Ryan M. 1 Overton, Michael L. 1 Palmer, Rex A. 1 Paneth, Piotr 1 Percus, Jerome K. 1 Popov, Igor’ Yur’evich 1 Potter, Brian S. 1 Reith, Dirk 1 Ribeiro, Evandro Marcos Saidel 1 Roskop, Luke 1 Saldanha, José W. 1 Santamaria, Ruben 1 Schröder, Peter 1 Silvi, Bernard 1 Sironi, M. 1 Sloot, Peter M. A. 1 Son, Sang-Kil 1 Tanczos, Anna C. 1 Uebayasi, Masami 1 Van Meter, Rodney ...and 15 more Authors all top 5 Cited in 18 Serials 11 Computer Physics Communications 2 Journal of Computational Physics 2 SIAM Journal on Scientific Computing 2 Journal of Mathematical Chemistry 2 Lobachevskii Journal of Mathematics 2 Computational Biology and Chemistry 1 Modern Physics Letters B 1 Computers and Chemistry 1 Journal of the Mechanics and Physics of Solids 1 Journal of Statistical Physics 1 Chaos, Solitons and Fractals 1 Mathematical Programming. Series A. Series B 1 New Journal of Physics 1 Lecture Notes in Computer Science 1 Proceedings of the Steklov Institute of Mathematics 1 Algorithms 1 Nanosystems. Physics, Chemistry, Mathematics 1 Journal of Siberian Federal University. Mathematics & Physics all top 5 Cited in 15 Fields 19 Quantum theory (81-XX) 11 Statistical mechanics, structure of matter (82-XX) 9 Biology and other natural sciences (92-XX) 7 Numerical analysis (65-XX) 6 Computer science (68-XX) 4 Partial differential equations (35-XX) 2 Fluid mechanics (76-XX) 2 Optics, electromagnetic theory (78-XX) 2 Operations research, mathematical programming (90-XX) 1 General and overarching topics; collections (00-XX) 1 Combinatorics (05-XX) 1 Functions of a complex variable (30-XX) 1 Integral equations (45-XX) 1 Calculus of variations and optimal control; optimization (49-XX) 1 Mechanics of deformable solids (74-XX) Citations by Year