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 41 articles , 1 standard article )

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  1. Gao, Bin; Hu, Guanghui; Kuang, Yang; Liu, Xin: An orthogonalization-free parallelizable framework for all-electron calculations in density functional theory (2022)
  2. Anton Kasprzhitskii, Georgy Lazorenko, Victor Yavna: XMHFL: Software for calculating excited and ionized states of molecules by X-ray (2021) not zbMATH
  3. Khokhriakov, N. V.: First-principles research of interaction between 3d-transition metal ions and a graphene divacancy on the supercomputer base (2021)
  4. Lyakhov, K. A.; Pechen, A. N.: Enrichment factor for molybdenum isotopes separation by the method of laser-assisted retardation of condensation (2021)
  5. Lyakhov, K. A.; Pechen, A. N.: Constrained optimization criterion for zirconium isotope separation by the method of laser-assisted retardation of condensation (2021)
  6. Brian C. Ferrari: AutoGAMESS: A Python package for automation of GAMESS(US) Raman calculations (2019) not zbMATH
  7. Avery, Patrick; Falls, Zackary; Zurek, Eva: \textscXtalOptversion r10: an open-source evolutionary algorithm for crystal structure prediction (2017)
  8. 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)
  9. Bock, Nicolas; Challacombe, Matt; Kalé, Laxmikant V.: Solvers for (\mathcalO(N)) electronic structure in the strong scaling limit (2016)
  10. Grishanov, E. N.; Popov, I. Y.: Computer simulation of periodic nanostructures (2016)
  11. Santamaria, Ruben; de la Paz, Antonio Alvarez; Roskop, Luke; Adamowicz, Ludwik: Statistical contact model for confined molecules (2016)
  12. Zhang, Bin; Yuan, Jianmin; Zhao, Zengxiu: DMTDHF: a full dimensional time-dependent Hartree-Fock program for diatomic molecules in strong laser fields (2015)
  13. Denisov, Ivan A.; Zimin, Andrey A.; Bursill, Leslie A.; Belobrov, Peter I.: Nanodiamond collective electron states and their localization (2014)
  14. Krämer, Andreas; Hülsmann, Marco; Köddermann, Thorsten; Reith, Dirk: Automated parameterization of intermolecular pair potentials using global optimization techniques (2014)
  15. Sundriyal, Vaibhav; Sosonkina, Masha; Gaenko, Alexander; Zhang, Zhao: Energy saving strategies for parallel applications with point-to-point communication phases (2013) ioport
  16. Augstein, B. B.; Figueira de Morisson Faria, C.: High-order harmonic generation in diatomic molecules: quantum interference, nodal structures and multiple orbitals (2012)
  17. Cody Jones, N.; Whitfield, James D.; McMahon, Peter L.; Yung, Man-Hong; Meter, Rodney Van; Aspuru-Guzik, Alán; Yamamoto, Yoshihisa: Faster quantum chemistry simulation on fault-tolerant quantum computers (2012)
  18. Son, Sang-Kil: Voronoi-cell finite difference method for accurate electronic structure calculation of polyatomic molecules on unstructured grids (2011)
  19. Styrcz, Anna; Mrozek, Janusz; Mazur, Grzegorz: A neural-network controlled dynamic evolutionary scheme for global molecular geometry optimization (2011) ioport
  20. Castro, M. E.; Niño, A.; Muñoz-Caro, C.: Gmat. A software tool for the computation of the rovibrational (G) matrix (2009)

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