2 papers
physics.chem-ph2025
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
Kalman Szenes, Riya Kayal, Kantharuban Sivalingam +3
In this paper, an efficient implementation of the renormalized internally-contracted multreference coupled cluster with singles and doubles (RIC-MRCCSD) into the ORCA quantum chemi…
physics.chem-ph2025
Orbital optimization of large active spaces via AI-accelerators
Ãrs Legeza, Andor Menczer, Ãdám Ganyecz +6
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete a…