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
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
|
&SEWARD &END
Title
HF molecule
Symmetry
X Y
Douglas
Basis set
F.ANO-RCC-VTZP
F 0.00000 0.00000 0.9169 Angstrom
End of basis
Basis set
H.ANO-RCC-VTZP
H 0.00000 0.00000 0.00000
End of basis
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
CORE
Title
HF molecule
Occupied
3 1 1 0
End of input
&SEWARD &END
Title
HF molecule
OneOnly
Symmetry
X Y
BSSM
Basis set
F.ANO-RCC-VTZP
F 0.00000 0.00000 0.9169 Angstrom
End of basis
Basis set
H.ANO-RCC-VTZP
H 0.00000 0.00000 0.00000
End of basis
End of input
&FFPT &END
TITLE
Add a small electric field in the z direction
DIPO
Z 0.001
END OF INPUT
>>COPY $Project.ScfOrb $Project.InpOrb
&SCF &END
LUMORB
Title
HF molecule
Occupied
3 1 1 0
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> SEWARD_MLTPL1X="0.000004601308"/5
#> SEWARD_KINETIC="154664.190000000061"/5
#> SEWARD_ATTRACT="-4612.285366291258"/5
#> POTNUC="5.194235898022"/12
#> SEWARD_MLTPL1X="0.057621987235"/5
#> SEWARD_KINETIC="37.491148618188"/5
#> SEWARD_ATTRACT="-78.482122135737"/5
#>> 2
#>> 3
#> SCF_ITER="11"/8
#> E_SCF="-100.156976529686"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.761832768600"/5
#> MLTPL__2[0]="-0.866387351841"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.866387351840"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.732774703681"/5
#>> 4
#> SEWARD_MLTPL1X="0.000004601308"/5
#> SEWARD_KINETIC="154664.190000000061"/5
#> SEWARD_ATTRACT="-4612.285366291258"/5
#> POTNUC="5.194235898022"/12
#> SEWARD_MLTPL1X="0.057621987235"/5
#> SEWARD_KINETIC="37.491148618188"/5
#> SEWARD_ATTRACT="-78.482122135737"/5
#>> 5
#>> 6
#> SCF_ITER="6"/8
#> E_SCF="-100.159702733644"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.762738085556"/5
#> MLTPL__2[0]="-0.866005280803"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.866005280803"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.732010561606"/5
>>EOF
|
