Efficient two-component self-consistent field procedures and gradients: Implementation in Turbomole and application to Au-20

Molecular Physics

Volumn 111, Issue 16-17, 2013, Pages 2617-2624

  Baldes, Alexander ^a   Weigend, Florian ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

density functional theory; gradients; Jahn Teller distortion; spin orbit coupling

Indexed keywords

ANALYTICAL GRADIENTS; DENSITY FUNCTIONALS; DIFFERENCE DENSITY; GRADIENTS; SELF-CONSISTENT FIELD; SPIN-ORBIT COUPLINGS; STRUCTURE PARAMETER; VIBRATION FREQUENCY;

DENSITY FUNCTIONAL THEORY; MOLECULAR PHYSICS; RESEARCH;

JAHN-TELLER EFFECT;

EID: 84885172515     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.802037     Document Type: Article

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