root / examples / Test / Cart / HCN_cart.path
Historique | Voir | Annoter | Télécharger (1,03 ko)
| 1 |
&path |
|---|---|
| 2 |
nat=3, ! Number of atoms |
| 3 |
ngeomi=3,! Number of initial geometries |
| 4 |
ngeomf=12, !Number of geometries along the path |
| 5 |
Ereac=-0.499465, ! Reactant energy |
| 6 |
EProd=-0.481645, ! Product energy |
| 7 |
OptProd=T, ! we optimize the product |
| 8 |
OptReac=T, ! we optimize the reactants |
| 9 |
PathOnly=.F. ! Optimize the path |
| 10 |
Prog='test' ! Use analytical HCN PES |
| 11 |
MaxCyc=51, !Maximum number of iterations |
| 12 |
ISpline=99, ! Iteration to start spline interpolation (here: no spline int!) |
| 13 |
Coord='cart' ! We use cartesian coordinates |
| 14 |
NMaxPtPath=2000, ! Number of points to interpolate the path |
| 15 |
SMax=0.05, ! Maximum displacement when optimizing the path |
| 16 |
IReparam=1, |
| 17 |
Align=F |
| 18 |
Hinv=T, |
| 19 |
HUpdate="MS", |
| 20 |
/ |
| 21 |
3 |
| 22 |
Energy : 0.04937364 |
| 23 |
H 0.0000 0.0000 0.0340 |
| 24 |
C 0.0000 0.0000 1.1030 |
| 25 |
N 0.0000 0.0000 2.2631 |
| 26 |
3 |
| 27 |
Energy : 0.04937364 |
| 28 |
H 0.0000 1.1000 1.1030 |
| 29 |
C 0.0000 0.0000 1.1030 |
| 30 |
N 0.0000 0.0000 2.2631 |
| 31 |
3 |
| 32 |
CNH |
| 33 |
H 0.000000 0.000000 3.3 |
| 34 |
C 0.000000 0.000000 1.1 |
| 35 |
N 0.000000 0.000000 2.26 |