howto:cdft
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howto:cdft [2018/11/02 12:45] – [Available constraints] nholmber | howto:cdft [2018/11/02 12:50] – [Selected examples] nholmber | ||
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- Constraint weight function specific settings (Becke/ | - Constraint weight function specific settings (Becke/ | ||
- | In the above example, a Becke constraint is selected using the keyword [[inp> | + | In the above example, a Becke constraint is selected using the keyword [[inp> |
{{ howto: | {{ howto: | ||
- | **Figure | + | **Figure |
The OUTER_SCF section within the CDFT section defines settings for the CDFT SCF loop. The keyword [[inp> | The OUTER_SCF section within the CDFT section defines settings for the CDFT SCF loop. The keyword [[inp> | ||
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<note important> | <note important> | ||
- | 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