Effect of basis set superposition error on the electron density of molecular complexes

Journal of Chemical Physics

Volumn 112, Issue 23, 2000, Pages 10106-10115

  Salvador, Pedro ^a   Fradera, Xavier ^a   Duran, Miquel ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; DIMERS; ELECTRONIC DENSITY OF STATES; ERROR ANALYSIS; ERROR CORRECTION; HYDROFLUORIC ACID; PHYSICAL CHEMISTRY; POTENTIAL ENERGY; QUANTUM THEORY;

BASIS SET SUPERPOSITION ERROR (BSSE); CHEMICAL HAMILTONIAN APPROACH (CHA); DENSITY FUNCTIONAL THEORY (DFT);

MOLECULAR PHYSICS;

EID: 0033690640     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481703     Document Type: Article

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31. -1. Similarly, with the CHA/DFT method using the same basis set, another cyclic structure is located on the PES and characterized as a transition state with a similar imaginary frequency.