Comparison of nmr shieldings calculated from hartree-fock and density functional wave functions using gauge-including atomic orbitals

Journal of Physical Chemistry

Volumn 100, Issue 15, 1996, Pages 6310-6316

  Rauhut, Guntram ^a   Puyear, Steve ^a   Wolinski, Krzysztof ^a   Pulay, Peter ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; PHYSICAL CHEMISTRY; THEORY;

ATOMIC ORBITALS; DENSITY FUNCTIONAL WAVE FUNCTIONS; HARTREE-FOCK METHOD; NMR SHIELDINGS;

MOLECULAR DYNAMICS;

EID: 0030121844     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9529127     Document Type: Article

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