4 papers
Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes
Vladimir Fishman, Jan M. L. Martin, A. Daniel Boese
In a recent contribution [Fishman, V.; Lesiuk, M.; Martin, J.M.L.; Boese, A.D., J. Chem. Theory Comput. 2025, 21, 2311-2324], we introduced another angle at benchmarking non-covale…
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…
Another Angle on Benchmarking Noncovalent Interactions
Vladimir Fishman, MichaÅ Lesiuk, Jan M. L. Martin +1
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger…
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…