2 papers
physics.chem-ph2024
Theoretical study on the core-excited states of the allyl using CVS-icMRCISD method
Qi Song, Junfeng Wu, Wenli Zou +2
The allyl radical (C3H5) is a well-characterized hydrocarbon radical, renowned for its pivotal role as an intermediate species in high-energy environments. Its core excited states…
physics.comp-ph2023
GUGA-based MRCI approach with Core-Valence Separation Approximation (CVS) for the calculation of the Core-Excited States of molecules
Qi Song, Baoyuan Liu, Junfeng Wu +4
We develop and demonstrate how to use the GUGA-based MRCISD with Core-Valence Separation approximation (CVS) to compute the core-excited states. Firstly, perform a normal SCF or va…