1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
|
&SEWARD &END
FPCO
FPPR
Title
HF molecule
Symmetry
X Y
Basis set
F.ANO-L...4s3p2d.
F 0.00000 0.00000 1.73300
End of basis
Basis set
H.ANO-L...3s2p.
H 0.00000 0.00000 0.00000
End of basis
RelInts
NoCD
End of input
&FFPT &END
TITLE
Add a small electric field in the z direction
DIPO
Z 0.001
END OF INPUT
&SCF &END
Title
HF molecule
Occupied
3 1 1 0
End of input
&MBPT2 &END
Title
HF molecule
Frozen
1 0 0 0
Deleted
0 0 0 0
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:32:27 2020
*
#>> 1
#> POTNUC="5.193306405078"/12
#> SEWARD_MLTPL1X="0.055721724708"/5
#> SEWARD_KINETIC="37.256649497274"/5
#> SEWARD_ATTRACT="-78.251907046989"/5
#>> 2
#>> 3
#> SCF_ITER="9"/8
#> E_SCF="-100.068258586822"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.765173313406"/5
#> MLTPL__2[0]="-0.885382497872"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.885382497872"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.770764995744"/5
#>> 4
#> E_MP2="-100.313528037914"/8
#> HF_REF_WEIGHT="0.952875654555"/8
>>EOF
|
