Ab initio post-HF CCSD(T) calculations for triplet and singlet methylene in four consecutive dunning basis sets with extrapolations to infinite limits for various molecular properties

International Journal of Molecular Sciences

Volumn 6, Issue 1-2, 2005, Pages 157-176

  Neugebauer, Alexander ^a   Häfelinger, Günter ^b  

^a SAARLAND UNIVERSITY   (Germany)

^b UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

Ab initio CCSD(T) calculations; Extrapolations to Dunning basis set limits of infinity; Geometry of stationary points for lowest triplet and singlet states of methylene; Singlet triplet separation energies; Total energies

Indexed keywords

CARBENE;

AB INITIO CALCULATION; ARTICLE; CORRELATION ANALYSIS; MOLECULAR PHYSICS; QUANTUM CHEMISTRY; RELIABILITY;

EID: 14644446066     PISSN: 14220067     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/i6010157     Document Type: Article

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