64 citations · 337 across the 17 of their papers we have counts for
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W4: leveraging coupled cluster for accurate computational thermochemistry approaches
Emmanouil Semidalas, Amir Karton, Jan M. L. Martin
High-accuracy composite wavefunction methods like Weizmann-4 (W4) theory, high-accuracy extrapolated \textit{ab initio} thermochemistry (HEAT), and Feller-Peterson-Dixon (FPD) enab…
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…