Quantum Chemistry with GAMESS - Materials Computation Center
Quantum Chemistry with GAMESS - Materials Computation Center
Quantum Chemistry with GAMESS - Materials Computation Center
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Program CapabilitiesEnergy-related properties (cont’d)Dynamic reaction coordinate (DRC)Add kinetic energy to system at any geometryAdd photon(s) to any vibrational modeClassical trajectory using QM-derived energiesRequires gradientsMonte Carlo sampling: find global minimumMolecular dynamics (in progress)13