13 citations · 35 across the 7 of their papers we have counts for
7 papers
FNO-CCSDTQ(5) as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
Gregory H. Jones, Aditya Barman, Margarita Shepelenko +1
Contributions from connected quintuple excitations in coupled cluster theory can reach the 0.5 kcal/mol range, important enough to matter in accurate computational thermochemistry,…
pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
Vladimir Fishman, Jan M. L. Martin
Explicitly correlated methods such as MP2-F12 and CCSD(F12*) exhibit much faster basis set convergence (asymptotically , with L the highest angular momentum) than o…
A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
Aditya Barman, Gregory H. Jones, Jan M. L. Martin
We extend the CCSDTQ implementation in CFOUR to UHF and ROHF references and demonstrate its efficiency. We apply it to basis set convergence of post-CCSDT(Q) corrections for the W4…
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…