root / examples / Gaussian / SN2_zmat / SN2_zmat.path @ 11
Historique | Voir | Annoter | Télécharger (1,89 ko)
| 1 | 1 | pfleura2 | &path |
|---|---|---|---|
| 2 | 1 | pfleura2 | nat=6, ! Number of atoms |
| 3 | 1 | pfleura2 | ngeomi=2, ! Number of initial geometries |
| 4 | 1 | pfleura2 | ngeomf=18, !Number of geometries along the path |
| 5 | 1 | pfleura2 | OptReac=.F., ! Do you want to optimize the reactants ? |
| 6 | 1 | pfleura2 | OptProd=F, ! Don't optimize the products |
| 7 | 1 | pfleura2 | Align=T, ! Do not align the molecules when interpolating geometries |
| 8 | 1 | pfleura2 | EReac=-0.21076866, ! Energy of the reactant, because it is not calculated |
| 9 | 1 | pfleura2 | EProd=-0.21076866, ! As we don't optimize products, we can give their energy |
| 10 | 1 | pfleura2 | FFrozen=F, ! Some atoms are frozen. See FrozenList. |
| 11 | 1 | pfleura2 | PathOnly=.F., ! do NOT stop after generating the first path |
| 12 | 1 | pfleura2 | AutoCart=T, ! Determine automatically atom described in cartesian. |
| 13 | 1 | pfleura2 | HesUpd="MS", ! Use Murtagh-Sargent update for the Hessian matrix |
| 14 | 1 | pfleura2 | PathName="Test_Gaussian", ! Geometries along the path store in 'Test_Gaussian.XXX' |
| 15 | 1 | pfleura2 | prog="gaussian", ! Use Gaussian to get E and forces. |
| 16 | 1 | pfleura2 | ProgExe="g09", ! Use g09 for Gaussian executable |
| 17 | 1 | pfleura2 | coord='zmat', ! we use mixed coordinates |
| 18 | 1 | pfleura2 | maxcyc=51, ! Launch 50 iterations |
| 19 | 1 | pfleura2 | IReparam=5, ! re-distribution of points along the path every 5 iterations |
| 20 | 1 | pfleura2 | ISpline=500, ! Start using spline interpolation at iteration 500 (ie no spline !) |
| 21 | 1 | pfleura2 | SMax=0.02 ! Max displacement will be 0.02 a.u. |
| 22 | 1 | pfleura2 | / |
| 23 | 1 | pfleura2 | 6 |
| 24 | 1 | pfleura2 | Cl- + H3CCl |
| 25 | 1 | pfleura2 | C 0.0 0.0 0.0 |
| 26 | 1 | pfleura2 | Cl 1.791689 0.0 0.0 |
| 27 | 1 | pfleura2 | H -0.358375 1.037571 0.0 |
| 28 | 1 | pfleura2 | H -0.356525 -0.518921 -0.898137 |
| 29 | 1 | pfleura2 | H -0.360734 -0.518109 0.897921 |
| 30 | 1 | pfleura2 | Cl -6.0 0.001 0. |
| 31 | 1 | pfleura2 | 6 |
| 32 | 1 | pfleura2 | ClCH3 + Cl- |
| 33 | 1 | pfleura2 | C 0.0 0.0 0.0 |
| 34 | 1 | pfleura2 | Cl 6.0 0.001 0. |
| 35 | 1 | pfleura2 | H 0.358375 1.037571 0.0 |
| 36 | 1 | pfleura2 | H 0.356525 -0.518921 -0.898137 |
| 37 | 1 | pfleura2 | H 0.360734 -0.518109 0.897921 |
| 38 | 1 | pfleura2 | Cl -1.791689 0.0 0.0 |
| 39 | 1 | pfleura2 | %chk=Test |
| 40 | 1 | pfleura2 | #P HF/3-21G FORCE |
| 41 | 1 | pfleura2 | |
| 42 | 1 | pfleura2 | SN2 Reaction |
| 43 | 1 | pfleura2 | |
| 44 | 1 | pfleura2 | -1,1 |
| 45 | 1 | pfleura2 | C 0.0 0.0 0.0 |
| 46 | 1 | pfleura2 | Cl 1.791689 0.0 0.0 |
| 47 | 1 | pfleura2 | H -0.358375 1.037571 0.0 |
| 48 | 1 | pfleura2 | H -0.356525 -0.518921 -0.898137 |
| 49 | 1 | pfleura2 | H -0.360734 -0.518109 0.897921 |
| 50 | 1 | pfleura2 | Cl -6.0 0. 0. |
| 51 | 1 | pfleura2 |