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An augmented Gaussian basis set for calculations of molecular polarizabilities on platinum compounds

✍ Scribed by R.C. de Berrêdo; F.E. Jorge; Sara S. Jorge; R. Centoducatte

Publisher
Elsevier
Year
2011
Tongue
English
Weight
188 KB
Volume
965
Category
Article
ISSN
2210-271X

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✦ Synopsis

Recently, segmented all-electron contracted double zeta valence plus polarization function (DZP) basis sets for the Pt element were constructed to be used in conjunction with the non-relativistic and Douglas-Kroll-Hess Hamiltonians. In this work, with the purpose of having a better description of electron affinity, polarizabities, and hydrogen bonding, the DZP set was augmented with diffuse (s, p, and d symmetries) and polarization (f symmetry) functions that were optimized for the anion at the Hartree-Fock and M/ller-Plesset second-order levels, respectively. From optimized relativistic geometries and using non-hybrid and hybrid functionals, the performance of the augmented DZP (ADZP) set is assessed for predicting static electric dipole moment and polarizability of PtH, PtH 2 , and antitumor drugs (cisplatin and carboplatin). Despite its compact size, the ADZP set demonstrates consistent, efficient, and reliable performance. ADZP electric property calculations showed to be as fast as those that use augmented effective core potential basis sets.

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