3 papers
physics.chem-ph2025
Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
Emmanouil Semidalas, A. Daniel Boese, Jan M. L. Martin
For noncovalent interactions, it is generally assumed that CCSD(T) is nearly the exact solution within the 1-particle basis set. For the S66 noncovalent interactions benchmark, we…
physics.chem-ph2025
Does basis set superposition error significantly affect post-CCSD(T) corrections?
Vladimir Fishman, Emmanouil Semidalas, Margarita Shepelenko +1
We have investigated the title question for both a subset of the W4-11 total atomization energies benchmark, and for the A24x8 noncovalent interactions benchmark. Overall, counterp…
physics.chem-ph2024
How `Nonvariational' Are Approximate Coupled Cluster Methods In Practice?
Jan M. L. Martin, Emmanouil Semidalas
While limited coupled cluster theory is \textit{formally} nonvariational, it is not broadly appreciated whether this is a major issue \textit{in practice}. We carried out a detaile…