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nuclear-electronic_orbital_method [2024/01/29 12:58] – rmatalhaseck | nuclear-electronic_orbital_method [2024/01/29 13:45] (current) – removed explicit mention of NEO thresholds in a few examples rmata | ||
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* **'' | * **'' | ||
* **'' | * **'' | ||
+ | * **'' | ||
===== Adaptive NEO ===== | ===== Adaptive NEO ===== | ||
- | Optimization of quantum nuclei positions with the adaptive NEO approach, where the nuclear centroids are computed on-the-fly during the SCF iterations. This procedure is available by using the **'' | + | Optimization of quantum nuclei positions with the adaptive NEO approach, where the nuclear centroids are computed on-the-fly during the SCF iterations. This procedure is available by using the |
+ | |||
+ | < | ||
+ | ADAPTIVE | ||
+ | </ | ||
+ | keyword in the NEO program input card. | ||
==== Threshold ==== | ==== Threshold ==== | ||
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The thresholds for the convergence criteria of the nuclear centers during an adaptive NEO computation can be adjusted with the following keyword | The thresholds for the convergence criteria of the nuclear centers during an adaptive NEO computation can be adjusted with the following keyword | ||
- | * **'' | + | |
- | + | * **'' | |
- | ==== Dumping | + | ==== Damping |
- | The shift of the nuclear basis function center towards the charge centroid can be dumped | + | The shift of the nuclear basis function center towards the charge centroid can be damped |
- | * **'' | + | |
===== NEO examples ===== | ===== NEO examples ===== | ||
Line 157: | Line 162: | ||
</ | </ | ||
- | The second example shows the input of a **'' | + | The second example shows the input of a **'' |
< | < | ||
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{cube, | {cube, | ||
</ | </ | ||
- | In the last example a [[dump_density_or_orbital_values_cube|cube]] file is requested. This will output | + | |
+ | The following | ||
+ | |||
+ | < | ||
+ | memory, | ||
+ | gdirect | ||
+ | nosym | ||
+ | |||
+ | geometry={ | ||
+ | 3 | ||
+ | |||
+ | H1 -3.5008791 | ||
+ | H2 -4.9109791 | ||
+ | O | ||
+ | } | ||
+ | |||
+ | charge=0 | ||
+ | |||
+ | basis={ | ||
+ | default=cc-pvtz | ||
+ | H1=cc-pv5z | ||
+ | |||
+ | set, | ||
+ | default=neo-basis | ||
+ | H1=pb4-f2 | ||
+ | |||
+ | set, | ||
+ | default=neo-basis | ||
+ | H1=10s10p10d10f | ||
+ | |||
+ | set, | ||
+ | default=cc-pvtz | ||
+ | H1=cc-pv5z | ||
+ | |||
+ | set, | ||
+ | default=cc-pvtz | ||
+ | H1=cc-pv5z | ||
+ | } | ||
+ | |||
+ | qnuc,H1 | ||
+ | |||
+ | {df-neo-rhf, | ||
+ | neoatden | ||
+ | neomixbas | ||
+ | } | ||
+ | </ | ||
+ | |||
+ | The example below shows the input for an adaptive NEO calculation, | ||
+ | |||
+ | < | ||
+ | memory, | ||
+ | gdirect | ||
+ | nosym | ||
+ | |||
+ | geometry={ | ||
+ | 3 | ||
+ | |||
+ | H1 -3.5008791 | ||
+ | H2 -4.9109791 | ||
+ | O | ||
+ | } | ||
+ | |||
+ | charge=0 | ||
+ | |||
+ | basis={ | ||
+ | default=cc-pvdz | ||
+ | |||
+ | set, | ||
+ | default=neo-basis | ||
+ | H1=pb4-f2 | ||
+ | |||
+ | set, | ||
+ | default=neo-basis | ||
+ | H1=10s10p10d10f | ||
+ | } | ||
+ | |||
+ | qnuc,H1 | ||
+ | |||
+ | {df-neo-rhf, | ||
+ | adaptive | ||
+ | adthres, | ||
+ | addump,0.5 | ||
+ | } | ||
+ | </ | ||
===== Bibliography ===== | ===== Bibliography ===== | ||
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===(L)DF-NEO-RHF=== | ===(L)DF-NEO-RHF=== | ||
- | Lukas Hasecke, and Ricardo A. Mata [[https:// | + | Lukas Hasecke, and Ricardo A. Mata [[https:// |