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 LQA algorithm, no restart
18
19  ATOMS
20     1    H
21     2    H
22     3    H
23  END
24
25*REACT1
26   GEOM
27     1  0.0   0.0   0.0
28     2  0.0   0.0   1.3886144
29   END
30
31   SPECIES LINRP
32
33*REACT2
34  GEOM
35    3    0.0   0.0 190.3612132
36  END
37
38  SPECIES  ATOMIC
39
40*PROD2
41  GEOM
42    1   0.0   0.0 190.3612132
43  END
44
45  SPECIES   ATOMIC
46
47*PROD1
48
49  GEOM
50    2  0.0   0.0   1.3886144
51    3   0.0   0.0   0.0
52  END
53
54  SPECIES  LINRP
55
56*START
57
58  GEOM
59    1  0.0   0.0  -1.76531973
60    2  0.0   0.0   0.0
61    3  0.0   0.0   1.76531973
62  END
63
64  SPECIES  LINTS
65
66*PATH
67  SSTEP  0.05
68  SSAVE  0.05
69  SLP    0.50
70  SLM   -0.50
71  SCALEMASS 0.6718993
72  INTEGRA   LQA
73end
74
75task dirdyvtst
76