Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems

Journal of Chemical Physics

Volumn 127, Issue 16, 2007, Pages

  Ghysels, A ^a   Van Neck, D ^a   Waroquier, M ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

INVARIANCE; MOLECULAR MODELING; NUMERICAL METHODS; OPTIMIZATION; POTENTIAL ENERGY SURFACES; VIBRATION ANALYSIS;

COMPUTATIONAL LOADS; MULTIPLE BLOCKS; NONEQUILIBRIUM STRUCTURES; PARTIAL OPTIMIZATION;

COMPUTATIONAL COMPLEXITY;

EID: 36049039491     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2789429     Document Type: Article

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