1start h3
2
3basis
4 h library 3-21G
5end
6
7scf
8   uhf
9   doublet
10   thresh 1.0e-6
11end
12
13dirdyvtst autosym 0.001
14  theory scf
15*GENERAL
16  TITLE
17   Test run: H+H2 reaction, Page-McIver CUBE algorithm, no restart, save files
18
19  ATOMS
20     1    H
21     2    H
22     3    H
23  END
24
25  SAVEFILE vecs hess
26
27*REACT1
28   GEOM
29     1  0.0   0.0   0.0
30     2  0.0   0.0   1.3886144
31   END
32
33   SPECIES LINRP
34
35*REACT2
36  GEOM
37    3    0.0   0.0 190.3612132
38  END
39
40  SPECIES  ATOMIC
41
42*PROD2
43  GEOM
44    1   0.0   0.0 190.3612132
45  END
46
47  SPECIES   ATOMIC
48
49*PROD1
50
51  GEOM
52    2  0.0   0.0   1.3886144
53    3   0.0   0.0   0.0
54  END
55
56  SPECIES  LINRP
57
58*START
59
60  GEOM
61    1  0.0   0.0  -1.76531973
62    2  0.0   0.0   0.0
63    3  0.0   0.0   1.76531973
64  END
65
66  SPECIES  LINTS
67
68*PATH
69  SSTEP  0.05
70  SSAVE  0.05
71  SLP    0.50
72  SLM   -0.50
73  SCALEMASS 0.6718993
74  INTEGRA   CUBE
75end
76
77task dirdyvtst
78