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.

References in zbMATH (referenced in 31 articles , 1 standard article )

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  1. Avery, Patrick; Falls, Zackary; Zurek, Eva: \textscXtalOptversion r10: an open-source evolutionary algorithm for crystal structure prediction (2017)
  2. Kasprzhitskii, Anton; Lazorenko, Georgy; Yavna, Victor: Iteration scheme for solving the system of coupled integro-differential equations for excited and ionized states of molecular systems (2017)
  3. Bock, Nicolas; Challacombe, Matt; Kalé, Laxmikant V.: Solvers for (\mathcalO(N)) electronic structure in the strong scaling limit (2016)
  4. Grishanov, E. N.; Popov, I. Y.: Computer simulation of periodic nanostructures (2016)
  5. Santamaria, Ruben; de la Paz, Antonio Alvarez; Roskop, Luke; Adamowicz, Ludwik: Statistical contact model for confined molecules (2016)
  6. Zhang, Bin; Yuan, Jianmin; Zhao, Zengxiu: DMTDHF: a full dimensional time-dependent Hartree-Fock program for diatomic molecules in strong laser fields (2015)
  7. Krämer, Andreas; Hülsmann, Marco; Köddermann, Thorsten; Reith, Dirk: Automated parameterization of intermolecular pair potentials using global optimization techniques (2014)
  8. Sundriyal, Vaibhav; Sosonkina, Masha; Gaenko, Alexander; Zhang, Zhao: Energy saving strategies for parallel applications with point-to-point communication phases (2013) ioport
  9. Augstein, B. B.; Figueira de Morisson Faria, C.: High-order harmonic generation in diatomic molecules: quantum interference, nodal structures and multiple orbitals (2012)
  10. Son, Sang-Kil: Voronoi-cell finite difference method for accurate electronic structure calculation of polyatomic molecules on unstructured grids (2011)
  11. Styrcz, Anna; Mrozek, Janusz; Mazur, Grzegorz: A neural-network controlled dynamic evolutionary scheme for global molecular geometry optimization (2011) ioport
  12. Castro, M. E.; Niño, A.; Muñoz-Caro, C.: Gmat. A software tool for the computation of the rovibrational (G) matrix (2009)
  13. Wagner, Lucas K.; Bajdich, Michal; Mitas, Lubos: QWalk: A quantum Monte Carlo program for electronic structure (2008)
  14. Anderson, Amos G.; Goddard, William A. III; Schröder, Peter: Quantum Monte Carlo on graphical processing units (2007)
  15. Bentz, Jonathan L.; Olson, Ryan M.; Gordon, Mark S.; Schmidt, Michael W.; Kendall, Ricky A.: Coupled cluster algorithms for networks of shared memory parallel processors (2007)
  16. Fukuda, Mituhiro; Braams, Bastiaan J.; Nakata, Maho; Overton, Michael L.; Percus, Jerome K.; Yamashita, Makoto; Zhao, Zhengji: Large-scale semidefinite programs in electronic structure calculation (2007)
  17. De Matos, Jonathan; Bortolato, Eduardo; Camilo, Alexandre jun.; Martini, João A.; Gonçalves, Ronaldo A. L.; De Souza, Paulo S. L.: Binary SCF: GAMESS improvements for energy evaluation based on SCF methods (2006)
  18. Zhang, X.; Jiao, K.; Sharma, P.; Yakobson, B. I.: An atomistic and non-classical continuum field theoretic perspective of elastic interactions between defects (force dipoles) of various symmetries and application to graphene (2006)
  19. Alsberg, Bjørn K.; Bjerke, Håvard; Navestad, Gunn M.; åstrand, Per-Olof: Gaussdal: an open source database management system for quantum chemical computations (2005) ioport
  20. Nemoto, Tadashi; Fedorov, Dmitri G.; Uebayasi, Masami; Kanazawa, Kenji; Kitaura, Kazuo; Komeiji, Yuto: Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein (2005)

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