Embedding potentials of aqueous acrolein

<p>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 &Aring; from the solute were considered.</p> <p>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.</p> <p>The MD simulation on acrolein was reported in http://dx.doi.org/10.1063/1.2918537.</p>