exercises:2014_ethz_mmm:hfx_h2ion
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
| exercise:hfx_h2ion [2014/04/10 15:02] – oschuett | exercise:hfx_h2ion [2014/04/11 12:54] – sclelia | ||
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| Line 6: | Line 6: | ||
| * 50% HF exchange, 50% PBE exchange | * 50% HF exchange, 50% PBE exchange | ||
| * 100% HF exchange, 0% PBE exchange | * 100% HF exchange, 0% PBE exchange | ||
| + | |||
| + | ===== Questions ===== | ||
| + | * Report the dissociation curve for the $H^+_2$ ion, for the three fractions of Hartree-Fock exchange employed. | ||
| ===== Required Files ===== | ===== Required Files ===== | ||
| + | |||
| + | ==== Input File ==== | ||
| <code - H2ion.inp> | <code - H2ion.inp> | ||
| &GLOBAL | &GLOBAL | ||
| Line 33: | Line 38: | ||
| &OT | &OT | ||
| PRECONDITIONER FULL_ALL | PRECONDITIONER FULL_ALL | ||
| - | &END | + | & |
| - | &END | + | & |
| | | ||
| CHARGE 1 ! H2 cation is positively charged... | CHARGE 1 ! H2 cation is positively charged... | ||
| Line 77: | Line 82: | ||
| </ | </ | ||
| + | ==== Basis Set ==== | ||
| <code - HFX_BASIS> | <code - HFX_BASIS> | ||
| H DZVP-GTH | H DZVP-GTH | ||
| Line 101: | Line 107: | ||
| </ | </ | ||
| + | ==== Pseudo Potential ==== | ||
| <code - POTENTIAL> | <code - POTENTIAL> | ||
| H GTH-PBE-q1 | H GTH-PBE-q1 | ||
exercises/2014_ethz_mmm/hfx_h2ion.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1