Embedding potentials of aqueous acrolein

  • Dalibor Hršak (Ophavsmand)
  • Jógvan Magnus Haugaard Olsen (Ophavsmand)
  • Jacob Kongsted (Ophavsmand)



M0P2 and M2P2 embedding potentials for polarizable density embedding and polarizable embedding calculations based on rigid body MD trajectories of aqueous acrolein. Only solvent molecules within the radius of 12 Å from the solute were considered. The potentials were calculated with the B3LYP/aug-cc-pVDZ method in the Molcas 8.2 program using the LoProp approach. Before the local property calculations the basis set has been recontracted to atomic natural orbital form. The MD simulation on acrolein was reported in http://dx.doi.org/10.1063/1.2918537.
Dato for tilgængelighed16. jan. 2018