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cond-mat.mtrl-sci2022★ 9 cited
Helical Organic and Inorganic Polymers
S. Hirata, Y. Shigeta, S. S. Xantheas +1
Despite being a staple of synthetic plastics and biomolecules, helical polymers are scarcely studied with Gaussian-basis-set {\it ab initio} electron-correlated methods on an equal…
cond-mat.mtrl-sci2022
Nonvanishing quadrature derivatives in the analytical gradients of density functional energies in crystals and helices
So Hirata
It is shown that the quadrature derivatives in some analytical gradients of energies evaluated with a multi-centre radial-angular grid do not vanish even in the limit of an infinit…