howto:cdft
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howto:cdft [2018/11/02 12:45] – [Defining CDFT SCF parameters] nholmber | howto:cdft [2018/11/02 12:50] – [Selected examples] nholmber | ||
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- | This tutorial is exactly the same as the Zn dimer example above but using Hirshfeld partitioning based constraints instead of Becke constraints. You can find the input files here. | + | This tutorial is exactly the same as the Zn dimer example above but using Hirshfeld partitioning based constraints instead of Becke constraints. You can find the input files {{: |
It might be instructive to visualize how the Becke and Hirshfeld weight function schemes differ, in particular, how the methods assign a volume to each atom in the system. You can activate the section [[inp> | It might be instructive to visualize how the Becke and Hirshfeld weight function schemes differ, in particular, how the methods assign a volume to each atom in the system. You can activate the section [[inp> |
howto/cdft.txt · Last modified: 2024/01/03 13:20 by oschuett