5 papers
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…
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…
Another Angle on Benchmarking Noncovalent Interactions
Vladimir Fishman, Michał 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…
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…