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- W2018294038 endingPage "55" @default.
- W2018294038 startingPage "44" @default.
- W2018294038 abstract "In order to investigate charge resonance situations in molecular complexes, Wu et al. (J. Chem. Phys. 2007, 127, 164119) recently proposed a configuration interaction method with a valence bond-like multiconfigurational basis obtained from constrained DFT calculations. We adapt this method to the Self-Consistent Charge Density-Functional-based Tight Binding (SCC-DFTB) approach and provide expressions for the gradients of the energy with respect to the nuclear coordinates. It is shown that the method corrects the wrong SCC-DFTB behavior of the potential energy surface in the dissociation regions. This scheme is applied to determine the structural and stability properties of positively charged molecular dimers with full structural optimization, namely, the benzene dimer cation and the water dimer cation. The method yields binding energies in good agreement with experimental data and high-level reference calculations." @default.
- W2018294038 created "2016-06-24" @default.
- W2018294038 creator A5048904919 @default.
- W2018294038 creator A5062596692 @default.
- W2018294038 creator A5078947823 @default.
- W2018294038 creator A5086592608 @default.
- W2018294038 date "2010-12-13" @default.
- W2018294038 modified "2023-10-14" @default.
- W2018294038 title "Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction" @default.
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