GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations.

The program is derived from the original GAMESS code, obtained from Michel Dupuis in 1981, then at the National Resource for Computational Chemistry, NRCC. This code was also used as the basis for the US version of GAMESS, which is a different program and should not be confused with GAMESS-UK ( although you would certainly not be the first to make this mistake...). Both GAMESS-UK and the US GAMESS have been extensively modified and enhanced since they branched from the orginal GAMESS code.

The work on GAMESS-UK has included contributions from numerous authors [1], and has been conducted largely at the CCLRC Daresbury Laboratory, under the auspices of the UK's Collaborative Computational Project No. 1 (CCP1). Other major sources that have assisted in the on-going development and support of the program include various academic funding agencies in the Netherlands, and ICI plc.

A Summary of GAMESS-UK Features

  • Hartree Fock:
    • Segmented, generally contracted and harmonic basis sets.
    • SCF-Energies: conventional and in-core.
    • SCF-Gradients: conventional and in-core.
    • SCF-Frequencies: numerical and analytical 2nd derivatives.
    • Parallelized conventional SCF.
    • Restricted and unrestricted open shell SCF.
    • Generalized valence bond.
  • Density Functional Theory
    • Energies and gradients for closed and open shell systems.
    • A wide variety of exchange, correlation and exchange + correlation functionals, including: LYP, B3LYP, BLYP, BP86, BP97, B97, HCTH 93 ( 120, 147 & 407 ), PBE, Fialtov Thiel '97, PWG1, B97-1(&2), EDF1 and others.
    • Energy and gradients can be evaluated for Meta-GGA functionals, including BB95, B1B95 and BB1K.
    • Optimised Fitted Coulomb Module.
    • Analytic and Numerical 2nd derivatives.
    • Parallelized implementation
  • Electron Correlation:
    • MP2 Frequencies for closed and open shell.
    • MP3 Energies.
    • MCSCF Energies and gradients.
    • CASSCF Energies, gradients and numerical 2nd derivatives.
    • MR-DCI Energies, properties and transition moments.
    • CCSD and CCSD(T) Energies.
    • RPA (direct) and MCLR excitation energies and oscillator strengths.
    • Full-CI Energies.
    • Green's functions calculations of Ionization Potentials.
  • Capabilities:
    • Direct-SCF and -DFT Energies, analytical gradients, and numerical 2nd derivatives.
    • Direct-MP2 Energies, analytical gradients, and numerical 2nd derivatives.
    • Direct-RPA computation of excitation energies.
    • Semi-direct MRDCI energies.
    • Parallelized direct-SCF and direct-MP2 gradients, direct-SCF frequencies, and direct-RPA.
  • Molecular Properties:
    • Mulliken and Lowdin population analysis.
    • Electrostatic Potential-Derived Charges.
    • Distributed Multipole Analysis.
    • Morokuma Analysis.
    • Natural Bond Orbital (NBO) Analysis.
    • Interface to Bader's AIMPAC code.
    • IR and Raman Intensities.
    • Multipole Moments.
    • Polarizabilities, Hyperpolarizabilities and Magnetizabilities
    • Relativistic Effects (ZORA).
    • Solvation Effects (DRF).
  • Pseudopotentials:
    • Local and non-local pseudopotentials, with the ability to calculate the second derivatives of the energy.
  • Hybrid QM + MM:.
    • Interface to Charmm.
    • Interface to ChemShell.
  • Semi-empirical:
    • MNDO, AM1, and PM3 hamiltonians.
  • Visualisation:
    • Pre- and post-processing.
    • View both scalar and vector data with the CCP1GUI

Additional Information can be found in the links below and in the side-bar to the left of the screen:

  • A list of the functionality available in the different releases of the code.