The GAMESS-UK electronic structure package: algorithms, developments and applications
作者： Martyn F Guest* , Ian J Bush , Huub JJ Van Dam , Paul Sherwood , Jens MH Thomas
DOI: 10.1080/00268970512331340592
关键词:
摘要: … In developing a set of predefined quadratures for the DFT module we first need to pick the basic components. Keeping these fixed, the grid sizes can be optimized to meet precision …
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