GAMESS-US

Author

Original program assembled by the staff of the NRCC: M. Dupuis, D. Spangler, and J. J. Wendoloski, National Resource for Computations in Chemistry, Software Catalog, University of California: Berkeley, CA (1980), Program QG01. Current version described by: M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery (J. Comput. Chem., 1993, 14, pp.1347-1363.)

Origin

M. W. Schmidt, ISU Quantum Chemistry Group (ISUQCG), Ames laboratory - US DOE, Iowa State University, Ames, USA.

Version

GAMESS-US 24 (1 October 2010, R3), GAMESS-US 22 (12 Jan 2009, R1), GAMESS-US 21 (Apr 2008)

Official Web Site

http://www.msg.ameslab.gov/GAMESS/GAMESS.html

Brief Program Description

General purpose ab initio molecular electronic structure program for performing SCF (RHF, UHF, ROHF, GVB), MCSCF, MCQDPT and DFT calculations. The program calculates CI or MP2 corrections to the energy of the above SCF functions. Semi-empirical methods, such as MNDO, AM1 and PM3 are also available.

The analytic energy gradient is available for all of the SCF wavefunction above and for closed shell MP2 and CI (UMP2 gradient also available but only for serial execution). Geometry optimisation is performed using internal coordinates. Force constants may be evaluated analytically or by numerical differentiation. Saddle point locator, intrinsic reaction path tracing from reactant to product are available. Facility for reaction dynamics calculation via a classical mechanics trajectory on the potential energy surface is also provided.

Coupled Hartree-Fock (CPHF) treatment is available for the computation of molecular properties, including polarizabilities and hyperpolarizabilities and, through the calculation of dipole moment and polarizability derivatives, the computation of IR intensities.

Ab initio core potentials are also provided.

Orbitals may be localized by the Foster-Boys, Edmiston-Ruedenberg, or Pipek-Mezey methods, with optional SCF or MP2 energy analysis of the LMOs.

The calculation of electronic transition energies and corresponding oscillator strengths may also be performed using the Random Phase Approximation (RPA) method.

Solvent effects may be modelled by effective fragment potentials (EFP), polarizable continuum model (PCM), or self-consistent reaction field (SCRF) methods.

A variety of wavefunction analysis methods are provided, including population analysis and distributed multipole analysis, localised orbitals, and calculation of 1-electron properties.

Features in GAMESS-US v.24 (1 October 2010,R3) includes:

• The EFP solvation program has been extended to TD-DFT gradients.

• The PCM solvation program has been extended to open shell MP2 gradients.

• The COSMO solvation program has been extensively revamped, and works for RHF, UHF, and ROHF references at the HF, DFT, and MP2 levels.

• Relativistic codes added are the Infinite Order Two Component tranformation for scalar effects, and the ability to generate the density matrix and properties for spin-orbit coupled states, along with a much wider range of Model Core Potential basis sets.

• TDDFT excitation energies can now use all available metaGGA functionals.

• The semi-empirical RM1 parameterization has been added.

• FMO changes include the EFMO method (a merger of EFP and FMO) and more accurate gradient calculation.

• A very efficient resolution of the identity approximation for RHF or UHF based MP2 calculations is added.

Areas of Application

• Theoretical studies of reaction surfaces, SCF and MCSCF calculations of equilibrium and transition state geometries, and the evaluation of force constants and vibrational frequencies at these stationary points.

• Energy assignments in the field of electronic spectroscopy. Calculation of transition moments.

• Numerical analysis of SCF and MCSCF wavefunctions.

• Spin-orbit coupling calculations using MultiConfigurational Quasi-Degenerate Perturbation Theory (SO-MCQDPT).

• Reaction dynamics studies via a classical trajectory on the potential energy surface.

• Calulation of magnetic properties, such as NMR shielding tensors using the Random Phase Approximation (RPA) method.

• Capability to do either serial or parallel calculation by using the same parallelised code.

Implementation and Access

GAMESS-US is available on Magellan. To access GAMESS-US v.24 (version 1 October 2010, R3), the command rungamess-us24 is used as shown:

$CHEM/rungamess-us24 mydata

where mydata is the name of the input data and should appear in the current directory as mydata.inp . The results of the calculation will be found in a file whose name is generated from the datafile post-fixed by .out

Note that the previous versions of the code GAMESS-US v.22 (version 12 January 2009, R1) and v.21 (April 2008) are still available and can be accessed using the $CHEM/rungamess-us22 and $CHEM/rungamess-us21 commands.

Machines

Available on Magellan.

Documentation

A short Unix-style man page for rungamess-us24, available online, gives details on the local implementation of the program, accessible by typing: man rungamess-us24 for GAMESS-US v.24, man rungamess-us22 for GAMESS-US v.22 and man rungamess-us21 for GAMESS-US v.21. The GAMESS-US manual, called "GAMESS User's Guide", is available as a series of ASCII files postfixed by .DOC from the directories $CHEM/doc/gamess-us24 for GAMESS-US v.24, $CHEM/doc/gamess-us22 for GAMESS-US v.22 and $CHEM/doc/gamess-us21 for GAMESS-US v.21. Further information is available from the GAMESS-US web site.

Literature References

References to all the methods used are available in the GAMESS User's Guide document.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

N/A