3 papers
physics.atom-ph2025
Relativistic configuration-interaction and coupled-cluster calculations of Ir transition energies and properties for optical clock applications
H. X. Liu, Y. M. Yu, B. B. Suo +2
The transition energies and properties of the Ir ion are calculated using the Kramers-restricted configuration-interaction (KRCI) and Fock-space coupled-cluster (FSCC) meth…
physics.chem-ph2021
CAS: Imposed Automatic Selection and Localization of Complete Active Spaces
Yibo Lei, Bingbing Suo, Wenjian Liu
It is shown that a prechosen set of occupied/virtual valence/core atomic/fragmental orbitals can be transformed to an equivalent set of localized occupied/virtual pre-molecular orb…
physics.chem-ph2020
Theoretical Study of the Anisotropy Spectra of the Valine Zwitterion and Glyceraldehyde
Jie Su, Bingbing Suo, Patrick Cassam-Chenaï
The electronic absorption (EA), circular dichroism (ECD), and anisotropy spectra of the L-valine zwitterion and D-glyceraldehyde are calculated by time-dependent density functional…