Embedding Potentials Of Aqueous 4-Nitrophenolate
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https://zenodo.org/record/1149072
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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
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Zenodo创建时间：
2018-01-16
