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physics.chem-ph2026
Putting PASPT2 on a Firmer Basis
Chunzhang Liu, Ning Zhang, Wenjian Liu
The recently proposed partial-active-space (PAS) multi-state second-order perturbation theory (PASPT2) [Precis. Chem. 4, 997 (2026)] features connected amplitudes and a connected,…
physics.chem-ph2026
cQED-iCIPT2: A Near-Exact Method for Polaritonic Chemistry
Ning Zhang, Wenjian Liu
Strong light-matter coupling in optical cavities provides a versatile platform for modulating chemical structure, reactivity, and spectroscopy, and hence motivates the development…
physics.chem-ph2026
Unified MPI Parallelization of Wave Function Methods: iCIPT2 as a Showcase
Qingpeng Wang, Ning Zhang, Wenjian Liu
The integration of quantum chemical methods with high-performance computing is indispensable for handling large systems with modest accuracy or even small systems but with high acc…