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Browsing Chemistry & Biochemistry by Author "Smith, Daniel G. A."
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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 ...