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SUMMARY:Experiments with the iterated stockholder atoms procedure in inter
 molecular interaction models - Alston Misquitta\, Queen Mary University\, 
 London
DTSTART:20151022T131500Z
DTEND:20151022T141500Z
UID:TALK61551@talks.cam.ac.uk
CONTACT:Dr G Moller
DESCRIPTION:Models for the interaction energy inevitably rely on some mean
 s of\npartitioning the molecular density and density responses into\ncontr
 ibutions from atom-like domains. These partitioning methods are\noften arb
 itrary and unsatisfactory\, leading to either unphysical atomic\npropertie
 s\, or to poorly convergent expansions. In this talk I will\ndemonstrate t
 hat the iterated stockholder atoms (ISA) procedure of\nLillestolen and Whe
 atley (Chem. Comm. 2008)\, in particular\, a recent\nrobust basis-space ve
 rsion of this approach (Misquitta et al. 2014)\nalleviates these problems 
 thereby providing us with a unique and\nnumerically robust means of obtain
 ing atomic-like properties which are\nphysically compelling\, and with whi
 ch intermolecular interaction models\ncan be constructed with accuracy and
  ease. The resulting potentials are\nsystematically improvable\, that is\,
  detail can be systematically added\nor removed\, they are minimally aniso
 tropic in a rigorous sense\, and may\nbe good candidates for parameter tra
 nsferability. Additionally\, the ISA\npartitioning provides us with a mean
 s for accounting for intramolecular\nflexibility effects in a natural way.
 \n   I will describe how we have used these ideas to develop a general\nme
 thodology for accurate potential development and will illustrate this\nwit
 h the pyridine system.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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