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
120
121
122
123
124
125
126
127
128
129
130
|
*-------------------------------------------------------------------------------
* Molecule:CH2
* Basis: cc-PVDZ
* Symmetry: C2v
* Responsible person: B. Suo 090724
* Features tested: SEWARD, SCF, RASSCF,MOTRA,GUGADRT,GUGACI
*-------------------------------------------------------------------------------
&SEWARD &END
Title
CH2 molecule
Symmetry
X Y
Basis set
C.cc-PVDZ
C 0.0000 0.0000 -0.0899
End of basis
Basis set
H.cc-PVDZ
H 0.0000 0.8929 0.5353
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
CH2 molecule
Occupied
3 0 1 0
Iterations
50
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Title
CH2 molecule. 1A1 state.
Symmetry
1
Spin
1
nActEl
6 0 0
Inactive
1 0 0 0
Ras2
2 2 2 0
LUMORB
Iterations
90 90
End of input
&MOTRA &END
Title
CH2 molecule.
Frozen
0 0 0 0
LumOrb
End of input
*-----------------------------------------------------------------------
&GUGADRT &END
Title
Ch2 molecule.
NactEl
6
Spin
1
Symmetry
1
Inactive
1 0 0 0
Active
2 2 2 0
CiAll
End of Input
&GUGACI &END
Title
CH2 MRCI calculation
Nrroot
2
Cpro
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 18:01:51 2020
*
#>> 1
#> POTNUC="11.568936864823"/12
#> SEWARD_MLTPL1X="0.077508834155"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.821766428997"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-37.715478370817"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.887722593637"/5
#> MLTPL__2[0]="1.552608760772"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.032560983636"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.585169744409"/5
#>> 3
#> RASSCF_ITER="16"/8
#> E_RASSCF="-37.754359777372"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.781656984182"/5
#> MLTPL__2[0]="1.251702446834"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.065623509402"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.317325956236"/5
#>> 4
#>> 5
#> CI_DIM="31096"/1
#>> 6
#> ECI[0]="-37.841805254938"/8
#> ECI[1]="-37.690872554032"/8
#> ECI_DAV[0]="-37.844113765059"/8
#> ECI_DAV[1]="-37.697574739232"/8
>>EOF
|
