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Density functional generalized gradient calculations using Slater basis sets

✍ Scribed by Cohen, Aron J.; Handy, Nicholas C.


Book ID
120710730
Publisher
American Institute of Physics
Year
2002
Tongue
English
Weight
348 KB
Volume
117
Category
Article
ISSN
0021-9606

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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