Basis-set convergence of nuclear magnetic shielding constants in molecular HF and MP2 calculations

Journal of Physics B: Atomic, Molecular and Optical Physics

Volumn 41, Issue 14, 2008, Pages

  De Oliveira, P J P ^a   Jorge, F E ^a  

^a FEDERAL UNIVERSITY OF ESPÍRITO SANTO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ATOMS; BENCHMARKING; MAGNETIC MATERIALS; MAGNETIC PROPERTIES; MOLECULAR ORBITALS; PERTURBATION TECHNIQUES; POLARIZATION; QUANTUM CHEMISTRY; SHIELDING;

ATOMIC ORBITALS (AO); BASIS SETS; CALCULATED VALUES; COMPLETE BASIS SET (CBS) LIMITS; CONVERGENCE (MATHEMATICS); EQUILIBRIUM GEOMETRIES; EXTRAPOLATION SCHEMES; HARTREE FOCK (HF); INDEPENDENT VALUES; MAGNETIC (CE); NUCLEAR MAGNETIC SHIELDING; PLESSET PERTURBATION THEORY; POLARIZATION FUNCTIONS; SECOND ORDERS; SYSTEMATIC STUDY;

MAGNETIC SHIELDING;

EID: 47249121666     PISSN: 09534075     EISSN: 13616455     Source Type: Journal    
DOI: 10.1088/0953-4075/41/14/145101     Document Type: Article

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