Modular approach to selected configuration interaction in an arbitrary spin basis: Implementation and comparison of approaches
A modular selected configuration interaction (SCI) code has been developed that is based
on the existing Monte-Carlo configuration interaction code (MCCI). The modularity allows …
on the existing Monte-Carlo configuration interaction code (MCCI). The modularity allows …
Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone
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 …
MASH) method combined with SA (3)-CASSCF (12, 12)/aug-cc-pVDZ electronic structure …