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Chemistry, Quantum chemistry, DFT


GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment potentials, or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including infinite order two component scalar relativity corrections, with various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated treatments to be used on very large systems, by dividing the computation into small fragments. Nuclear wavefunctions can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by the NEO code.

Available versions (Euler, old software stack)

Legacy versions Supported versions New versions
2014_R1, 2014_R1_ser 2013_BLW, 2014_XMVB

Environment modules (Euler, old software stack)

Version Module load command Additional modules loaded automatically
2014_R1 module load gcc/4.8.2 openlas/0.2.13_seq mvapich2/2.1 gamess/2014_R1 hwloc/1.11.0
2014_R1_ser module load gcc/4.8.2 openblas/0.2.13_seq gamess/2014_R1_ser
2013_BLW module load gcc/4.8.2 gamess/2013_BLW
2014_XMVB module load new gcc/4.8.2 openblas/0.2.13_seq gamess/2014_XMVB

License information

GAMESS US license