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| nuclear-electronic_orbital_method [2024/01/29 13:20] – rmatalhaseck | nuclear-electronic_orbital_method [2024/01/29 13:25] – [NEO examples] rmatalhaseck | ||
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| 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, | ||
| + | neoit,100 | ||
| + | neothre, | ||
| + | neothrie, | ||
| + | neothrin, | ||
| + | neothrd, | ||
| + | neothrg, | ||
| + | adaptive | ||
| + | adthres, | ||
| + | addump,0.5 | ||
| } | } | ||
| </ | </ | ||