CASTEP¶
CASTEP is an electronic structure materials modelling code based on density functional theory (DFT), with functionality including geometry optimization molecular dynamics, phonons, NMR chemical shifts and much more.
homepage: http://www.castep.org
| version | toolchain |
|---|---|
22.11 |
foss/2022a |
23.1 |
foss/2023a |
24.1 |
foss/2023b |
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