Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: Test calculations for Au, AuF, and Snn cluster (n ≤ 20)

Journal of Chemical Physics

Volumn 134, Issue 20, 2011, Pages

  Schwerdtfeger, Peter ^a   Assadollahzadeh, Behnam ^b   Rohrmann, Urban ^c   Schäfer, Rolf ^c   Cheeseman, James R ^d  

^a MASSEY UNIVERSITY   (New Zealand)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

^c DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^d GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC DIPOLE POLARIZABILITY; ELECTRIC MULTIPOLE MOMENTS; ELECTRONIC WAVE FUNCTIONS; HEAVY ATOMS; LARGE-CORE; MAGNETIZABILITIES; PSEUDOPOTENTIALS; WAVE-FUNCTION BASED METHODS;

ATOMS; DENSITY FUNCTIONAL THEORY; ELECTRIC DIPOLE MOMENTS; ENGINEERING EXHIBITIONS; MAGNETIC FIELDS; MOLECULAR MECHANICS; MOLECULES; PARAMAGNETIC MATERIALS; PARAMAGNETISM; TIME VARYING SYSTEMS; TIN;

ELECTRIC PROPERTIES;

EID: 79958124048     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3591338     Document Type: Article

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