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Browsing College of Sciences and Mathematics by Author "Patkowski, Konrad"

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Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer 

Song, Bo; Waldrop, Jonathan M.; Wang, Xiaopo; Patkowski, Konrad; https://orcid.org/0000-0002-4468-207X (2020-06-25)
We have developed a new krypton-krypton interaction-induced isotropic dipole polarizability curve based on high-level ab initio methods. The determination was carried out using the coupled-cluster singles and doubles plus ...

Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach 

Patkowski, Konrad (2020-01-16)
Interaction energies for seven weakly bound dimers involving helium, argon, water, and methane are computed using large correlation-consistent basis sets augmented with bond functions. The estimates of the coupled-cluster ...

First-order symmetry-adapted perturbation theory for multiplet splittings 

Patkowski, Konrad; Zuchowski, Piotr S.; Smith, Daniel G. A.; https://orcid.org/0000-0002-4468-207X (2020-06-25)
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the ...

Highly accurate potential energy surface for the He-H-2 dimer 

Bakr, Brandon W.; Smith, Daniel G. A.; Patkowski, Konrad; Brandon W. Bakr, Daniel G. A. Smith, and Konrad Patkowski (2020-01-16)
A new highly accurate interaction potential is constructed for the He–H2 van der Waals complex. This potential is fitted to 1900 ab initio energies computed at the very large-basis coupled-cluster level and augmented by ...

On the accuracy of explicitly correlated coupled-cluster interaction energies - have orbital results been beaten yet? 

Patkowski, Konrad (2020-08-20)
The basis set convergence of weak interaction energies for dimers of noble gases helium through krypton is studied for six variants of the explicitly correlated, frozen geminal coupled-cluster singles, doubles, and ...

Platinum, gold, and silver standards of intermolecular interaction energy calculations 

Kodrycka, Monika; Patkowski, Konrad; https://orcid.org/0000-0002-4468-207X (2020-03-10)
High-accuracy noncovalent interaction energies are indispensable as data points for potential energy surfaces and as benchmark values for improving and testing more approximate approaches. The preferred algorithm (the gold ...

Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation 

Waldrop, Jonathan; Patkowski, Konrad; 0000-0003-0442-193X; 0000-0002-4468-207X (2020-05-20)
The recently proposed spin-flip symmetry-adapted perturbation theory (SF-SAPT) first-order exchange energy [Patkowski et al., J. Chem. Phys. 148, 164110 (2018)] enables the standard open-shell SAPT approach to treat arbitrary ...