Benchmark Calculations for Molecules in the Gas Phase: State-of-the-Art Coupled-Cluster Computations

International Journal of Quantum Chemistry

Volumn 110, Issue 3, 2010, Pages 637-655

  Puzzarini, Cristina ^a   Barone, Vincenzo ^b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b AREA DELLA RICERCA   (Italy)

Author keywords

Benchmark calculations; Electric and magnetic properties; Molecular structure; Spectroscopic properties

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO METHOD; BASIS SETS; BENCHMARK CALCULATIONS; CLOSED SHELLS; COMPUTER FACILITIES; CORE CORRELATION; COUPLED CLUSTERS; ELECTRIC AND MAGNETIC PROPERTIES; EXPERIMENTAL DATA; EXPERIMENTAL DETERMINATION; EXTRAPOLATION TECHNIQUES; GASPHASE; HIGHLY-CORRELATED; ILLUSTRATIVE EXAMPLES; LARGE SYSTEM; MEDIUM-SIZED MOLECULES; OPEN-SHELL SYSTEMS; PREDICTIVE CAPABILITIES; QUANTUM CHEMICAL COMPUTATIONS; RELATIVISTIC EFFECTS; SPECTROSCOPIC PROPERTY; THEORETICAL CALCULATIONS;

APPROXIMATION THEORY; BENCHMARKING; ELECTRIC PROPERTIES; MAGNETIC PROPERTIES; MOLECULAR STRUCTURE;

STRUCTURAL PROPERTIES;

EID: 73549102192     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22132     Document Type: Article

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