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Projector-based wavefunction-in-DFT embedding

The WF-in-DFT impementation in Molpro [F. R. Manby et al., J. Chem. Theory Comput. 8, 2564 (2012)] permits embedding of almost any ground-state wavefunction method in Molpro in an environment described by DFT.



molpro@molpro.net 2017-09-24