Contracted Gaussian basis sets for Douglas-Kroll-Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties

Journal of Chemical Physics

Volumn 130, Issue 6, 2009, Pages

  Jorge, F E ^a   Canal Neto, A ^a   Camiletti, G G ^a,b   MacHado, S F ^a  

^a FEDERAL UNIVERSITY OF ESPÍRITO SANTO   (Brazil)

^b Faculdade de Aracruz   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; KRYPTON; MOLECULAR ORBITALS; PROGRAMMING THEORY; TRELLIS CODES;

BASIS SETS; CONTRACTION COEFFICIENTS; COUPLED CLUSTERS; DISSOCIATION ENERGIES; DOUGLAS-KROLL; EXPERIMENTAL VALUES; GAUSSIAN BASIS SETS; GEOMETRIC PARAMETERS; IONIZATION ENERGIES; MOLECULAR PROPERTIES; NONRELATIVISTIC; POLARIZATION FUNCTIONS; SCALAR-RELATIVISTIC EFFECTS;

ATOMS;

EID: 60349120939     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3072360     Document Type: Article

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