Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers

Theoretical Chemistry Accounts

Volumn 111, Issue 2-6, 2004, Pages 345-351

  Roos, Björn O ^a   Veryazov, Valera ^a   Widmark, Per Olof ^a  

^a CHEMICAL CENTER   (Sweden)

Author keywords

Atomic natural orbitals; Complete active space self consistent field complete active space second order perturbation theory; Douglas kroll; Relativistic basis sets

Indexed keywords

ALKALI; ALKALINE EARTH METAL;

ARTICLE; CALCULATION; CHEMICAL BOND; DENSITY; ELECTRIC POTENTIAL; IONIZATION; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; THEORETICAL STUDY;

EID: 2442657845     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0537-0     Document Type: Article

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