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Efficient Diffuse Basis Sets for Density Functional Theory

✍ Scribed by Papajak, Ewa; Truhlar, Donald G.


Book ID
121360262
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
78 KB
Volume
6
Category
Article
ISSN
1549-9618

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## Abstract Optimized contracted Gaussian basis sets of double‐zeta valence polarized (DZVP) quality for first‐row transition metals are presented. The DZVP functions were optimized using the PWP86 generalized gradient approximation (GGA) functional and the B3LYP hybrid functional. For a careful an