Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets

Journal of Chemical Physics

Volumn 114, Issue 1, 2001, Pages 48-53

  De Jong, W A ^a   Harrison, R J ^a   Dixon, D A ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; DISSOCIATION; ELECTRON ENERGY LEVELS; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES;

HARTREE-FROCK LEVEL;

MOLECULAR PHYSICS;

EID: 0035147918     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1329891     Document Type: Article

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