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Browsing Chemistry & Biochemistry by Author "Konrad Patkowski, kjp0013@auburn.edu"
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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 ...
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 ...