Published January 16, 2018
| Version v1
Dataset
Open
Embedding potentials of aqueous acrolein
- 1. University of Southern Denmark
Description
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.
Files
Trajectory_acrolein_aq.zip
Files
(20.0 MB)
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Additional details
References
- Aquilante et al. "MOLCAS 7: The Next Generation", J. Comput. Chem., 31, 224 (2010)
- Gagliardi, Lindh, Karlström "Local properties of quantum chemical systems: The LoProp approach", 121, 4494 (2004)
- Aidas et al. "On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution", J. Chem. Phys., 128, 194503(2008)