Affiliation:
1. Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy
Abstract
The performance of different quantum mechanics/molecular mechanics embedding models to compute vacuo-to-water solvatochromic shifts is investigated. In particular, both nonpolarizable and polarizable approaches are analyzed and computed results are compared to reference experimental data. We show that none of the approaches outperform the others and that errors strongly depend on the nature of the molecular transition to be described. Thus, we prove that the best choice of embedding model highly depends on the molecular system and that the use of a specific approach as a black box can lead to significant errors and, sometimes, totally wrong predictions.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
9 articles.
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