HPAM: Hirshfeld partitioned atomic multipoles

Computer Physics Communications

Volumn 183, Issue 2, 2012, Pages 390-397

  Elking, Dennis M ^a,c   Perera, Lalith ^b   Pedersen, Lee G ^a,b  

^a University of North Carolina at Chapel Hill   (United States)

^b NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

^c OpenEye Scientific Software Inc   (United States)

Author keywords

Atomic multipoles; Dipole; Hirshfeld charges; Quadrupole

Indexed keywords

AB INITIO; ARBITRARY SHAPE; ATOMIC CHARGE; DIPOLE; ELECTROSTATIC POTENTIALS; ELECTROSTATIC PROPERTIES; MOLECULAR DIPOLE MOMENT; MULTIPOLE MOMENTS; MULTIPOLES; QUADRUPOLES;

ATOMS; ELECTROSTATICS;

IODINE;

EID: 81455131192     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2011.10.003     Document Type: Article

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