Higher order alchemical derivatives from coupled perturbed self-consistent field theory

Journal of Chemical Physics

Volumn 136, Issue 3, 2012, Pages

  Lesiuk, Micha ^a,b   Balawender, Robert ^b   Zachara, Janusz ^a  

^a WARSAW UNIVERSITY OF TECHNOLOGY   (Poland)

^b INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL APPROACH; BASIS SETS; BORN-OPPENHEIMER APPROXIMATION; HARTREE-FOCK; HARTREE-FOCK ENERGIES; HIGHER ORDER; HIGHER ORDER DERIVATIVES; ISOELECTRONIC MOLECULES; MOLECULAR SYSTEMS; ORBITAL ENERGY; PRACTICAL CALCULATION; SECOND DERIVATIVES; SELF CONSISTENT FIELD THEORY; TAYLOR SERIES EXPANSIONS; VALENCE ORBITALS; WEIGHTING FUNCTIONS; WORKING EQUATIONS;

CHARGE DISTRIBUTION; CURRENT VOLTAGE CHARACTERISTICS; HARTREE APPROXIMATION; MEAN FIELD THEORY; MOLECULAR ORBITALS; TAYLOR SERIES;

DENSITY FUNCTIONAL THEORY;

ARTICLE; QUANTUM THEORY;

QUANTUM THEORY;

EID: 84856509591     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3674163     Document Type: Article

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