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338 Database entries



GAMESS-UK


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OS: Unix, ...

Methods: HF, DFT, MP, CI, MCSCF, CC



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


Link: http://www.cfs.dl.ac.uk/gamess-uk/index.shtml


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