Force correcting atom centred potentials for generalised gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons

Molecular Physics

Volumn 111, Issue 14-15, 2013, Pages 2147-2153

  Von Lilienfeld, O Anatole ^a,b  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF BASEL   (Switzerland)

Author keywords

Atom centered potentials; High performance computing; Plane wave and pseudopotentials; Vibrational spectroscopy

Indexed keywords

FORCE CONSTANTS; HARMONIC FREQUENCY; HIGH-PERFORMANCE COMPUTING; HYBRID FUNCTIONAL; MOLECULAR POLARISABILITY; NUMERICAL EVIDENCE; POLARISABILITIES; PSEUDOPOTENTIALS;

CHLOROFLUOROCARBONS; DENSITY FUNCTIONAL THEORY; MOLECULES; POLARIZATION; VIBRATIONAL SPECTROSCOPY;

ATOMS;

EID: 84891002958     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.793834     Document Type: Article

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