MASH

Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone

• Lewis Hutton, Andrés Moreno Carrascosa, Andrew W. Prentice, Mats Simmermacher, Johan E. Runeson, Martin J. Paterson and Adam Kirrander
• Publication , Prediction challenge

Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)- CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction (UED) of cyclobutanone is predicted and analyzed…