most citedLinear-scaling local natural orbital CCSD(T) approach for open-shell systems: algorithm, benchmarks, and large-scale applications

23 citations · 23 across the 1 of their papers we have counts for

collaborators

1 paper

physics.chem-ph2023★ 23 cited

Linear-scaling local natural orbital CCSD(T) approach for open-shell systems: algorithm, benchmarks, and large-scale applications

P. Bernát Szabó, József Csóka, Mihály Kállay +1

The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency…