root / examples / Test / Zmat / HCN_zmat.path @ 4
Historique | Voir | Annoter | Télécharger (685 octet)
| 1 | 1 | equemene | &path |
|---|---|---|---|
| 2 | 1 | equemene | nat=3, ! Number of atoms |
| 3 | 1 | equemene | ngeomi=3,! Number of initial geometries |
| 4 | 1 | equemene | ngeomf=12, !Number of geometries along the path |
| 5 | 1 | equemene | Ereac=-0.499465, ! Reactant energy |
| 6 | 1 | equemene | EProd=-0.481645, ! Product energy |
| 7 | 1 | equemene | PathOnly=.F. ! Optimize the path |
| 8 | 1 | equemene | Prog='test' ! Use analytical HCN PES |
| 9 | 1 | equemene | MaxCyc=10, !Maximum number of iterations |
| 10 | 1 | equemene | / |
| 11 | 1 | equemene | 3 |
| 12 | 1 | equemene | Energy : 0.04937364 |
| 13 | 1 | equemene | H 0.0000 0.0000 0.0340 |
| 14 | 1 | equemene | C 0.0000 0.0000 1.1030 |
| 15 | 1 | equemene | N 0.0000 0.0000 2.2631 |
| 16 | 1 | equemene | 3 |
| 17 | 1 | equemene | Energy : 0.04937364 |
| 18 | 1 | equemene | H 0.0000 1.1000 1.1030 |
| 19 | 1 | equemene | C 0.0000 0.0000 1.1030 |
| 20 | 1 | equemene | N 0.0000 0.0000 2.2631 |
| 21 | 1 | equemene | 3 |
| 22 | 1 | equemene | CNH |
| 23 | 1 | equemene | H 0.000000 0.000000 3.3 |
| 24 | 1 | equemene | C 0.000000 0.000000 1.1 |
| 25 | 1 | equemene | N 0.000000 0.000000 2.26 |