A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Moller-Plesset perturbation theory

Journal of Chemical Physics

Volumn 138, Issue 17, 2013, Pages

  Maurer, Marina ^a,b   Ochsenfeld, Christian ^a,b  

^a UNIVERSITY OF MUNICH   (Germany)

^b Munich Center for Integrated Protein Science   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMPTOTIC SCALING; COMPUTATIONAL EFFORT; DENSITY MATRIX; FAST CONVERGENCE; MOLECULAR SIZE; MOLLER-PLESSET PERTURBATION THEORIES; PILOT IMPLEMENTATION; RATE DETERMINING STEP;

INFRARED SPECTROGRAPHS; QUANTUM CHEMISTRY; QUANTUM THEORY;

SHIELDING;

ALGORITHM; ARTICLE; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STATISTICAL MODEL;

ALGORITHMS; LINEAR MODELS; MAGNETIC RESONANCE SPECTROSCOPY;

EID: 84877737854     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4801084     Document Type: Article

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