COMPUTING for SCIENCE

GAMESS-UK may be used for a variety of types of investigations including:

• Theoretical studies of reaction surfaces; SCF, MCSCF and correlated second-order Moller Plesset (MP2) calculations of equilibrium and transition structure geometries, and the evaluation of force constants and vibrational frequencies at these stationary points.
• Energy assignments in the entire field of electronic spectroscopy; calculation of IR and Raman intensities, together with the spectroscopic properties of highly excited molecular and ionic states; evaluation of transition moments.
• Graphical and numerical analysis of Hartree-Fock and correlated wavefunctions.
• Generation of zero-order wavefunctions required in the more extensive treatments of dynamical correlation energy. Applicability to general systems with many electrons in this treatment of dynamical correlation energy, through configuration interaction (MR-DCI and Full-CI) and coupled cluster calculations.
• Theoretical mechanistic studies of chemisorption in heterogeneous catalysis.
• Reaction field studies of solvation effects.
• Treatment of bio-organic and related molecules through Direct-SCF and Direct-MP2 calculations and electrostatic potential analysis.

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Some Examples of Applications

Recent Examples:

• Adsorption of formate on the polar oxygen-terminated surface of ZnO (work carried out as part of the QUASI project).
• Zeolite Catalysis (work carried out as part of the QUASI project).

Older Examples:

• Solid State Catalysis.
• The homogeneous catalysis of unsaturated hydrocarbons.
• Electrostatic Potential of TATB.
• The Structure of Transition Metal Complexes.
• Aspartic Proteinases.
• Nitro-Arenes.
• Metallo Porphyrins.