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SUMMARY:Recent developments in multireference quantum chemistry - Dr Yuki 
 Kurashige (Institute for Molecular Science\, Okazaki\, Japan)
DTSTART:20100416T110000Z
DTEND:20100416T120000Z
UID:TALK23178@talks.cam.ac.uk
CONTACT:Dr Mark Miller
DESCRIPTION:The density matrix renormalization group (DMRG) algorithm has 
 recently attracted significant\nattention as a robust quantum chemical app
 roach to multi-reference electronic structure problems due to its\ncapabil
 ity to deal with large active space. As can be seen in our past studies\, 
 the DMRG approach is successful\nin dealing with static correlation in sma
 ll metal compounds though it shows the true strength in\nquasi-one-dimensi
 onal molecular systems. Recent developments of the multi-reference methods
  in the conjunction with the DMRG algorithm\, such as DMRG-CASSCF and DMRG
 -CT (canonical transformation theory) extend the\napplicability to realist
 ic molecules.
LOCATION:U202\, Department of Chemistry
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