Reproducing Gaussian-3 total energy using fitted atomic correlation parameters for the rapid estimation of correlation energy from partial charges method and hartree-fock results

Journal of Physical Chemistry A

Volumn 105, Issue 10, 2001, Pages 1926-1933

  Kristyán, Sándor ^a   Ruzsinszky, Adrienn ^b   Csonka, Gábor I ^b  

^a GEORGE WASHINGTON UNIVERSITY   (United States)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

HARTREE-FOCK SELF-CONSISTENT FIELD;

ATOMIC PHYSICS; CORRELATION METHODS; ELECTRIC CHARGE; ELECTRON ENERGY LEVELS; ESTIMATION; POTENTIAL ENERGY; SURFACE PHENOMENA;

MOLECULAR PHYSICS;

EID: 0035868924     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0018192     Document Type: Article

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29. The molecular geometries and the partial charges of the 65 molecules are available from the authors. The program that calculates the RECEP parameters is also available.