Statistics
| Revision:

root / examples / Test / Zmat / HCN_zmat.path @ 5

History | View | Annotate | Download (685 Bytes)

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