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Persistent URL http://purl.org/net/epubs/work/42663888
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Record Id 42663888
Title Removing pseudo-linear dependence in Gaussian basis set calculations on crystalline systems with the CRYSTAL code
Contributors
Abstract We have implemented a full projector method in the CRYSTAL code. We demonstrate the new method's ability to converge calculations for a metal (Li), insulator (LiF), molecular crystal (NH$_{3}$) and a low band gap semiconductor (Ge) with the {\tt DEF2-TZVP} basis for a range of lattice parameters and projector cutoff values.
Organisation STFC , SCI-COMP , SCI-COMP-TCP
Keywords CRYSTAL , linear dependence
Funding Information ARCHER, Embedded CSE (eCSE-04-16)
Related Research Object(s):
Language English (EN)
Type Details URI(s) Local file(s) Year
Report ARCHER embedded CSE technical reports eCSE-04-16. 2016. http://www.archer…Technical_Report.pdf 2016
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