root / examples / Gaussian / HCN_zmat / HCN_Gaussian.path @ 1
Historique | Voir | Annoter | Télécharger (1,71 ko)
| 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=16, !Number of geometries along the path |
| 5 | 1 | equemene | OptReac=.F., ! Do you want to optimize the reactants ? |
| 6 | 1 | equemene | OptProd=F, ! Don't optimize the products |
| 7 | 1 | equemene | Align=T, ! Do not align the molecules when interpolating geometries |
| 8 | 1 | equemene | EReac=0.04937470, ! Energy of the reactant, because it is not calculated |
| 9 | 1 | equemene | EProd=0.07780150, ! As we don't optimize products, we can give their energy |
| 10 | 1 | equemene | FFrozen=F, ! Some atoms are frozen. See FrozenList. |
| 11 | 1 | equemene | PathOnly=.F., ! do NOT stop after generating the first path |
| 12 | 1 | equemene | AutoCart=F, ! Determine automatically atom described in cartesian. |
| 13 | 1 | equemene | HesUpd="MS", ! Use Murtagh-Sargent update for the Hessian matrix |
| 14 | 1 | equemene | PathName="Test_Gaussian", ! Geometries along the path store in 'Test_Gaussian.XXX' |
| 15 | 1 | equemene | prog="gaussian", ! Use Gaussian to get E and forces. |
| 16 | 1 | equemene | ProgExe="g09", ! Use g09 for Gaussian executable |
| 17 | 1 | equemene | coord='zmat', ! we use mixed coordinates |
| 18 | 1 | equemene | maxcyc=50, ! Launch 50 iterations |
| 19 | 1 | equemene | IReparam=5, ! re-distribution of points along the path every 5 iterations |
| 20 | 1 | equemene | ISpline=500, ! Start using spline interpolation at iteration 500 (ie no spline !) |
| 21 | 1 | equemene | SMax=0.02 ! Max displacement will be 0.02 a.u. |
| 22 | 1 | equemene | / |
| 23 | 1 | equemene | 3 |
| 24 | 1 | equemene | HCN: E= 0.04937470 |
| 25 | 1 | equemene | H 0.0000 0.0000 0.0340 |
| 26 | 1 | equemene | C 0.0000 0.0000 1.1030 |
| 27 | 1 | equemene | N 0.0000 0.0000 2.2631 |
| 28 | 1 | equemene | 3 |
| 29 | 1 | equemene | TS |
| 30 | 1 | equemene | H 0.0000 1.1000 1.1030 |
| 31 | 1 | equemene | C 0.0000 0.0000 1.1030 |
| 32 | 1 | equemene | N 0.0000 0.0000 2.2631 |
| 33 | 1 | equemene | 3 |
| 34 | 1 | equemene | Energy : 0.07780150 |
| 35 | 1 | equemene | H 0.000000 0.000000 2.187629 |
| 36 | 1 | equemene | C 0.000000 0.000000 0.04206 |
| 37 | 1 | equemene | N 0.000000 0.000000 1.220411 |
| 38 | 1 | equemene | %chk=Test |
| 39 | 1 | equemene | #P AM1 FORCE |
| 40 | 1 | equemene | |
| 41 | 1 | equemene | HCN in AM1. Test Case |
| 42 | 1 | equemene | |
| 43 | 1 | equemene | 0,1 |
| 44 | 1 | equemene | H 0.000000 0.000000 0.000000 |
| 45 | 1 | equemene | C 0.000000 0.000000 1.000 |
| 46 | 1 | equemene | N 0.000000 0.000000 3.00 |
| 47 | 1 | equemene |