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Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations

✍ Scribed by Frank Jensen

Book ID
120750239
Publisher
Springer
Year
2013
Tongue
English
Weight
408 KB
Volume
132
Category
Article
ISSN
1432-2234

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✍ VandeVondele, Joost; Hutter, Jürg πŸ“‚ Article πŸ“… 2007 πŸ› American Institute of Physics 🌐 English βš– 383 KB

We present a library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory. It targets a wide range of chemical environments, including the gas phase, interfaces, and the condensed phase. These generally contracted b