A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

Journal of Computational Chemistry

Volumn 26, Issue 10, 2005, Pages 1052-1062

  Piquemal, Jean Philip ^a,d   Marquez, Antonio ^b   Parisel, Olivier ^a,c   Giessner Prettre, Claude ^a  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^b UNIVERSITY OF SEVILLE   (Spain)

^c UNIVERSITÉ CÔTE D'AZUR   (France)

^d NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

Author keywords

CSOV; DFT vs. HF results; Intermolecular interaction energy decomposition

Indexed keywords

CSOV; DFT VS. HF RESULTS; ELECTRON CORRELATION; INTERMOLECULAR INTERACTION ENERGY DECOMPOSITION;

BENZENE; CHARGE TRANSFER; COMPLEXATION; METHANE; NUCLEIC ACIDS; PROBABILITY DENSITY FUNCTION; VAN DER WAALS FORCES;

MOLECULAR DYNAMICS;

DNA; IMIDAZOLE DERIVATIVE;

ALGORITHM; ARTICLE; BASE PAIRING; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; THERMODYNAMICS;

ALGORITHMS; BASE PAIRING; COMPUTATIONAL BIOLOGY; DNA; HYDROGEN BONDING; IMIDAZOLES; MOLECULAR STRUCTURE; NUCLEIC ACID CONFORMATION; THERMODYNAMICS;

EID: 23044473290     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20242     Document Type: Article

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