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Double-1 augmented Gaussian basis

In these calculations, valence electrons are represented by double- augmented Gaussian basis sets (DZVP-MOLOPT) (VandeVondele and Hutter, 2007). The... [Pg.138]

An important issue of the application of electronic structure theory to polyatomic systems is the selection of the appropriate basis set. As usual in quantum chemistry, a compromise between precision and computational cost has to be achieved. It is generally accepted that in order to obtain qualitatively correct theoretical results for valence excited states of polyatomic systems, a Gaussian basis set of at least double-zeta quality with polarization functions on all atoms (or at least on the heavy atoms) is necessary. For a correct description of Rydberg-type excited states, the basis set has to be augmented with additional diffuse Gaussian functions. Such basis sets were used in the calculations discussed below. [Pg.417]


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Augmentative

Augmented

Augmenting

Gaussian basis

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