Improvements in the generalized hybrid orbital method

International Journal of Quantum Chemistry

Volumn 109, Issue 7, 2009, Pages 1451-1463

  Eckard, Simon ^a   Exner, Thomas E ^a  

^a UNIVERSITY OF KONSTANZ   (Germany)

Author keywords

Border region; Energy optimization; FA ADMA; Fragment based quantum chemical calculation; Generalized hybrid orbitals; Gradient calculation; QM MM

Indexed keywords

BORDER REGION; ENERGY OPTIMIZATION; FA-ADMA; FRAGMENT-BASED QUANTUM CHEMICAL CALCULATION; GENERALIZED HYBRID ORBITALS; GRADIENT CALCULATION; QM/MM;

HYDROGEN; MOLECULAR MECHANICS; QUANTUM CHEMISTRY;

OPTIMIZATION;

EID: 67649819644     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21973     Document Type: Article

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