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nuclear-electronic_orbital_method [2024/01/29 13:18] – 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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</ | </ | ||
- | The following example shows a NEO calculation, | + | The following example shows a NEO calculation, |
< | < | ||
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{df-neo-rhf, | {df-neo-rhf, | ||
- | neoit,100 | ||
- | neothre, | ||
- | neothrie, | ||
- | neothrin, | ||
- | neothrd, | ||
- | neothrg, | ||
neoatden | neoatden | ||
neomixbas | neomixbas | ||
+ | } | ||
+ | </ | ||
+ | |||
+ | The example below shows the input for an adaptive NEO calculation, | ||
+ | |||
+ | < | ||
+ | memory,50,m | ||
+ | gdirect | ||
+ | nosym | ||
+ | |||
+ | geometry={ | ||
+ | 3 | ||
+ | |||
+ | H1 -3.5008791 | ||
+ | H2 -4.9109791 | ||
+ | O | ||
+ | } | ||
+ | |||
+ | charge=0 | ||
+ | |||
+ | basis={ | ||
+ | default=cc-pvdz | ||
+ | |||
+ | set,nucbas | ||
+ | default=neo-basis | ||
+ | H1=pb4-f2 | ||
+ | |||
+ | set,nucfit | ||
+ | default=neo-basis | ||
+ | H1=10s10p10d10f | ||
+ | } | ||
+ | |||
+ | qnuc,H1 | ||
+ | |||
+ | {df-neo-rhf, | ||
+ | adaptive | ||
+ | adthres, | ||
+ | addump,0.5 | ||
} | } | ||
</ | </ | ||
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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:// |