Using electronic energy derivative information in automated potential energy surface construction for vibrational calculations

Journal of Chemical Theory and Computation

Volumn 6, Issue 10, 2010, Pages 3162-3175

  Sparta, Manuel ^a   Hansen, Mikkel B ^a   Matito, Eduard ^a,b   Toffoli, Daniele ^a,c   Christiansen, Ove ^a  

^a AARHUS UNIVERSITY   (Denmark)

^b UNIVERSITY OF SZCZECIN   (Poland)

^c MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77957965477     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct100229f     Document Type: Article

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