Spin-free RIC-MRCCSD implementation in ORCA runs at costs between RHF-CCSD and UHF-CCSD for CAS(14,14) spaces and scales to an 809-orbital vitamin B12 model without needing RDMs beyond three-body.
Approximations of Density Matrices in N-electron Valence State Second-Order Perturbation Theory ( NEVPT2 )
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Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
Spin-free RIC-MRCCSD implementation in ORCA runs at costs between RHF-CCSD and UHF-CCSD for CAS(14,14) spaces and scales to an 809-orbital vitamin B12 model without needing RDMs beyond three-body.