Reconsidering Car-Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals

Physical Chemistry Chemical Physics

Volumn 6, Issue 17, 2004, Pages 4226-4232

  Raynaud, Christophe ^a   Maron, Laurent ^a   Daudey, Jean Pierre ^a   Jolibois, Franck ^a  

^a CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

OXALIC ACID DERIVATIVE; WATER;

ACCURACY; ARTICLE; BORN OPPENHEIMER MOLECULAR DYNAMICS; CALCULATION; CAR PARRINELLO MOLECULAR DYNAMICS; ELECTRONIC DEGREE OF FREEDOM; ELECTRONIC POTENTIAL ENERGY; ENERGY; ENERGY CONSERVATION; GAUSSIAN TYPE ATOMIC ORBITAL; INTERMETHOD COMPARISON; MOLECULAR DYNAMICS; MOLECULAR ORBITAL; PHYSICAL CHEMISTRY; QUANTUM CHEMISTRY; QUANTUM MECHANICS; SIMULATION; WAVE FUNCTION;

EID: 6344231300     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b402163k     Document Type: Article

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