2 papers
physics.chem-ph2024
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)]…
physics.chem-ph2024
QUEST\#4X: an extension of QUEST\#4 for benchmarking multireference wavefunction methods
Yangyang Song, Ning Zhang, Yibo Lei +2
Given a number of datasets for evaluating the performance of single reference methods for the low-lying excited states of closed-shell molecules, a comprehensive dataset for assess…