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GAMESS-UK
GAMESS-UK is an 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. Based on the original
GAMESS software from the National Resource for Computational Chemistry
(NRCC, 1981), development of the code over the past decade has been
coordinated by the Daresbury Laboratory as part of the
CCP1 project
(formally under the auspicies of
the UK Science and Engineering Research Council, SERC, and more recently
through the Engineering and Physical Sciences Research Council, EPSRC).
This development continues to be carried out by an International Consortium
comprising Dr. M.F. Guest (Daresbury Laboratory), Dr J.H. van Lenthe (Utrecht
University, Netherlands) and Dr. J. Kendrick (Institute of
Pharmaceutical Innovation, Bradford University, U.K.).
CCLRC has granted the above consortium, through
Computing for Science Ltd, a
license to market the code and related products, with a view
to generating income to be dedicated to the upkeep, development and
maintenance of the software.
GAMESS-UK 7.0 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
Portability and Performance Figures
GAMESS-UK has been ported to a very wide range of serial and parallel
computer platforms.
Summaries of
hardware platforms, and
GAMESS-UK performance benchmarks are available.
An extensive series of computational chemistry benchmarks have been carried out, and copies of the associated MS powerpoint presentation
are available in both HTMLand
PDF
format. Both report and presentation have recently
been updated to include performance figures for the NEC SX-5,
EV68-based Compaq Alphaserver ES45/1000, EV67-based ES40/6-833,
DS20E/6-667, XP1000 and API CS20/6-833 and UP2000/6-667, the
power4-based RS/6000 p-Series 690 and power3-based SP/WH2-375 from IBM,
500 MHz Origin3800/R14k from SGI, PA8700-based J6700 from Hewlett
Packard, and 1000 MHz PentiumIII, 2.0 GHz Pentium 4 and Athlon K7/1400
PC's (December 2001).
The Parallel Implementation
The latter presentation also provides performance
data on the SGI Origin 3800, Compaq AlphaServer SC and a prototype of
the alpha-based Cray SuperCluster.
Further Information is Available
Acknowledgement and Citation
GAMESS-UK is the result of the work of many groups, the work of
which is acknowledged in the paper pointed to by the official citation. The official
citation for the program, is as follows:
GAMESS-UK is a package of ab initio programs. See:
"http://www.cfs.dl.ac.uk/gamess-uk/index.shtml", M.F. Guest,
I. J. Bush, H.J.J. van Dam, P. Sherwood, J.M.H. Thomas, J.H. van
Lenthe, R.W.A Havenith, J. Kendrick, "The GAMESS-UK electronic
structure package: algorithms, developments and applications",Molecular Physics, Vol. 103, No. 6-8, 719-747.
Additional information on how to cite GAMESS-UK can be found here.
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