How does the Boys and Bernardi counterpoise correction scheme affects the calculated interaction-induced electric properties? Model hydrogen-bonded systems as a case study

Chemical Physics Letters

Volumn 571, Issue , 2013, Pages 28-33

  Roztoczynska A ^a   Kaczmarek Kedziera A ^b   Gora R W ^a   Bartkowiak, W ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^b NICOLAUS COPERNICUS UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; COMPREHENSIVE ANALYSIS; COUNTERPOISE CORRECTION; DIMERIC SYSTEMS; FIRST-ORDER HYPERPOLARIZABILITY; HYDROGEN BONDED SYSTEMS; HYDROGEN-BONDED COMPLEXES; POLARIZABILITIES;

CALCULATIONS; HYDROGEN BONDS;

ELECTRIC PROPERTIES;

EID: 84877796410     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2013.03.081     Document Type: Article

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