Properties & techniques

• reaction coordinates ab initio, DFT, semiempirical

• bulk properties molecular dynamics or Monte Carlo

• dipole moments HF

• excited electronic states ab initio, DFT, semiempirical

• electric field effects ab initio

• NMR ab initio, semiempirical(HyperNMR )

• atomic charges ab initio, DFT, semiempirical

• spin densities ab initio, DFT, semiempirical

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