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SUMMARY:Using Locally Dense Basis Sets for NMR Shielding Calculations - Da
 vid Reid\, Australian National University\, Canberra\, Australia
DTSTART:20131004T110000Z
DTEND:20131004T120000Z
UID:TALK46926@talks.cam.ac.uk
CONTACT:Dr. Judith B. Rommel
DESCRIPTION:This seminar presents a systematic study of partitioning schem
 es for locally dense basis sets in the context of NMR shielding calculatio
 ns. The partitionings explored were based exclusively on connectivity and 
 utilized the basis sets from the pcS-_n_ series. Deviations from pcS-4 shi
 eldings were calculated for a set of 28 organic molecules at the HF\, B3LY
 P and KT3 levels of theory\, with the primary goal being the determination
  of an efficient scheme that achieves maximal deviations of 0.1ppm for ^1^
 H and 1ppm for ^13^C.\n Both atom based and group based divisions of basis
  sets were examined\, with the latter providing the most promising results
 .\nIt is demonstrated that for the systems studied\, at least pcS-1 is req
 uired for all parts of the molecule. This\, coupled with pcS-3 on the grou
 p of interest and pcS-2 on the adjacent groups\, is sufficient to achieve 
 the desired level of accuracy at a minimal compuational expense.\n\n
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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