10 citations · 18 across the 4 of their papers we have counts for
4 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,…
Coupling between thermochemical contributions of subvalence correlation and of higher-order post-CCSD(T) correlation effects -- a step toward `W5 theory'
Aditya Barman, Gregory H. Jones, Kaila E. Weflen +2
We consider the thermochemical impact of post-CCSD(T) contributions to the total atomization energy (TAE, the sum of all bond energies) of first- and second-row molecules, and spec…
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…
Is valence CCSD(T) enough for the binding of water clusters? The isomers of (HO) and (HO) as a case study
Golokesh Santra, Margarita Shepelenko, Emmanouil Semidalas +1
Benchmark calculations on noncovalent interactions typically exclude correlation effects beyond valence CCSD(T) owing to their steep computational cost scaling. In this work, we co…