Facilitating minima search for large water clusters at the MP2 level via molecular tailoring

Journal of Physical Chemistry Letters

Volumn 3, Issue 16, 2012, Pages 2253-2258

  Furtado, Jonathan P ^a   Rahalkar, Anuja P ^a   Shanker, Sudhanshu ^b   Bandyopadhyay, Pradipta ^b   Gadre, Shridhar R ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^b JAWAHARLAL NEHRU UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; BASIS SETS; COMPLETE BASIS SET LIMIT; ENERGY CORRECTION; FREQUENCY CALCULATIONS; GEOMETRY OPTIMIZATION; GLOBAL MINIMA; LARGE CLUSTERS; LOSS OF ACCURACY; MOLECULAR TAILORING; MONTE CARLO; MP2 LEVELS; OFF-THE-SHELF HARDWARES; SECOND ORDERS; STABILIZATION ENERGY; WATER CLUSTER;

GEOMETRY;

MOLECULAR DYNAMICS;

EID: 84865068486     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz300663u     Document Type: Article

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