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SUMMARY:Interactions between moderate-to-large molecules with reference qu
 antum mechanical methods - Yasmine Al-Hamdani\, UCL
DTSTART:20220117T143000Z
DTEND:20220117T150000Z
UID:TALK167258@talks.cam.ac.uk
CONTACT:Dr Christoph Schran
DESCRIPTION:Among wavefunction based methods\, quantum diffusion Monte Car
 lo (DMC) and coupled cluster with single\, double\, and perturbative tripl
 e excitations [CCSD(T)] are state-of-the-art approaches that have been sho
 wn to yield accurate interaction energies for small organic molecules. The
 se methods provide valuable reference information for widely-used semi-emp
 irical and machine learning potentials\, especially where experimental inf
 ormation is scarce. As we look to compute larger molecules and materials\,
  many recent developments have been made in coupled cluster and DMC method
 s that allow larger systems to be computed efficiently. In this work\, we 
 look for agreement between CCSD(T) and DMC in larger molecules and find ex
 cellent agreement in most cases and some surprisingly large disagreements 
 in a few. We disentangle some of the key approximations and sources of err
 or and consider the way towards consistent predictions of non-covalent int
 eractions between extended molecules.
LOCATION:Venue to be confirmed
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