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74 papers
Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?
Emmanouil Semdalas, Jan M. L. Martin
Minimally empirical G4-like composite wavefunction theories [E. Semidalas and J. M. L. Martin, \textit{J. Chem. Theory Comput.} {\bf 16}, 4238-4255 and 7507-7524 (2020)] trained ag…
Post-CCSD(T) corrections to bond distances and vibrational frequencies: the power of
Maciej Spiegel, Emmanouil Semidalas, Jan M. L. Martin +2
The importance of post-CCSD(T) corrections as high as CCSDTQ56 for ground-state spectroscopic constants (, , , and ) has been surveyed for a sample of two do…
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…
The importance of tight basis functions for heavy p-block oxides and halides: a parallel with tight functions in the second row
Nisha Mehta, Jan M. L. Martin
It is well-known that both wavefunction ab initio and DFT calculations on second-row compounds exhibit anomalously slow basis set convergence unless the basis sets are augmented wi…
Is explicitly correlated double hybrid DFT advantageous for vibrational frequencies?
Nisha Mehta, Golokesh Santra, Jan M. L. Martin
We have investigated the effect of F12 geminals on the basis set convergence of harmonic frequencies calculated using two representative double-hybrid density functionals, namely B…
Performance of Localized-Orbital Coupled Cluster Approaches for the Conformational Energies of Longer n-alkane Chains
Golokesh Santra, Jan M. L. Martin
We report an update and enhancement of the ACONFL (conformer energies of large alkanes [Ehlert, S.; Grimme, S.; Hansen, A. J. Phys. Chem. A 2022, 126, 3521-3535]) dataset. For the…