Published January 16, 2018
| Version v1
Dataset
Open
Embedding potentials of aqueous 4-nitrophenolate
Authors/Creators
- 1. University of Southern Demark
Description
M0P2 and M2P2 embedding potentials for polarizable density embedding and polarizable embedding calculations based on the QM/MM-MD trajectory of aqueous 4-nitrophenolate.
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.
Details and the trajectory from the simulation can be found here: https://zenodo.org/record/1043593
Files
Trajectory_4-nitrophenolate_aq.zip
Files
(23.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:23647619082ff2b7304eba3372bb5303
|
23.2 MB | Preview Download |
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)
- Erik Kjellgren. (2017). MM-MD and QM/MM-MD trajectories of para-nitrophenolate derivatives in aqueous solution [Data set]. Zenodo. http://doi.org/10.5281/zenodo.1043593