Example inputfiles
Optimization with B3LYP through the post-SCF METAGGA schemeOptimization with B3LYP as SCF functional
Geometry optimization with QM/MM treatment of water dimer
LinearTransit run for bimolecular nucleophilic reaction of F- and CH3Cl
Geometry optimization of pure spin state for spin-contaminated system
LinearTransit run for water dimer
