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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Some key groups$CONTRLRuntyp= (type of run)Energy (single point energy run)Gradient (energy 1st derivative wrt coordinates)Optimize (optimize geometry)Hessian (energy second derivative, vibrational frequencies,thermodynamic properties):generates $HESS group in .dat file)Sadpoint (saddle point search:requires hessian in $HESSgroup)IRC (performs IRC calculation: usually requires $IRC group,$HESS group)
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