Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

Journal of Chemical Physics

Volumn 143, Issue 8, 2015, Pages

  Christensen, Anders S ^a   Elstner, Marcus ^b   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DENSITY; CHEMICAL POTENTIAL; DISPERSIONS; HYDROGEN BONDS; MOLECULES; POLARIZATION; QUANTUM THEORY;

CHEMICAL POTENTIAL EQUALIZATION; DENSITY FUNCTIONAL TIGHT BINDING METHOD; INTERMOLECULAR INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS; NON-COVALENT INTERACTION; QUANTUM MECHANICAL METHOD; ROOT MEAN SQUARE DEVIATIONS; SELF CONSISTENT CHARGES;

EQUALIZERS;

QUANTUM THEORY;

QUANTUM THEORY;

EID: 84940562636     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4929335     Document Type: Article

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68. See supplementary material at http://dx.doi.org/10.1063/1.4929335 E-JCPSA6-143-059532 for a more detailed discussion of the Akaike Information Criterion (AIC), calculation procedure for the new data sets (I9, CHW9, and W2), the corresponding interaction energies, and Cartesian coordinates are included. Also included are the detailed RMSD values for all the methods discussed here for the collection of benchmark and test sets. Figures displaying the impact of geometry optimization on the DFTB3/CPE-D3 results are also shown. Detailed derivations for DFTB3/CPE, especially for gradient and polarizability calculations, are included.