13 citations · 33 across the 12 of their papers we have counts for
4 papers · 1 filter
SDSPT2s: SDSPT2 with Selection
Yibo Lei, Yang Guo, Bingbing Suo +1
As an approximation to SDSCI [static-dynamic-static (SDS) configuration interaction (CI), a minimal MRCI; Theor. Chem. Acc. 133, 1481 (2014)], SDSPT2 [Mol. Phys. 115, 2696 (2017)]…
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…
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…
Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide
Bingbing Suo, Yan-Mei Yu, Huixian Han
We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit comp…