64 citations · 337 across the 17 of their papers we have counts for
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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…
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…
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…
Basis set extrapolation from the vanishing counterpoise correction condition
Vladimir Fishman, Emmanouil Semidalas, Jan M. L. Martin
Basis set extrapolations are typically rationalized either from analytical arguments involving the partial-wave or principal expansions of the correlation energy in helium-like sys…