Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals

Molecular Physics

Volumn 108, Issue 3-4, 2010, Pages 477-485

  Loibl, Stefan ^a   Manby, Frederick R ^b   Schutz, Martin ^a  

^a UNIVERSITY OF REGENSBURG   (Germany)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

Density fitting; GIAOs; Hartree Fock; NMR chemical shifts

Indexed keywords

ATOMIC ORBITAL; BASIS FUNCTIONS; DENSITY FITTING; FITTING FUNCTIONS; GAUSSIANS; HARTREE-FOCK; HARTREE-FOCK THEORY; NMR CHEMICAL SHIFTS; NUCLEAR MAGNETIC SHIELDINGS; TEST MOLECULES;

CHEMICAL SHIFT; MAGNETIC SHIELDING; MOLECULAR PHYSICS; NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY; TENSORS;

SURFACE STRUCTURE;

EID: 77951123751     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903580133     Document Type: Article

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