Is large-scale Ab initio hartree-fock calculation chemically accurate? Toward improved calculation of biological molecule properties

Journal of Computational Chemistry

Volumn 20, Issue 4, 1999, Pages 443-454

  Takashima, Hajime ^a   Kitamura, Kunihiro ^a   Tanabe, Kazutoshi ^b   Nagashima, Umpei ^b,c  

^a TAISHO PHARMACEUTICAL CO LTD   (Japan)

^b NATL INST OF MAT AND CHEM RES   (Japan)

^c OCHANOMIZU UNIVERSITY   (Japan)

Author keywords

Chemical accuracy; Fock matrix generation and diagonalization; Numerical errors; Partial summation technique; Sensitivity analysis

Indexed keywords

EID: 0000392451     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199903)20:4<443::AID-JCC5>3.0.CO;2-B     Document Type: Article

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