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
|
*-------------------------------------------------------------------------------
* Molecule:H2O
* Basis: ANO-L
* Symmetry: C2
* Features tested: SEWARD, GUESSORB, RASSCF,MCLR(SA),ALASKA
* Responsible person: P.-O. Widmark 041227
* Comments: Test of gradients for state average RASSCF
*-------------------------------------------------------------------------------
&SEWARD &END
Title
water
Symmetry
x z
Basis set
H.ANO-L...3s2p.
H 1.43445 1.110842 0.00000
End of basis
Basis set
O.ANO-L...4s3p2d.
O 0.000000 0.00000 0.00000
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
*&GUESSORB &END
&SCF &END
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Lumorb
Inactive
1 0 0 0
ras1
0 0 0 0
ras2
3 2 1 0
ras3
0 0 0 0
nactel
8 0 0
Spin
1
Symmetry
1
CiRoot
2 2
1 2
1 1
Thrs
1.0e-8 1.0e-05 1.0e-05
RlxRoot
2
End of input
*-------------------------------------------------------------------------------
&ALASKA &END
Show
End of input
*&MCLR
*-------------------------------------------------------------------------------
>>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="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.633028875875"/5
#> SEWARD_ATTRACT="-7.572875400028"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-76.063626330630"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.776521409456"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.935388645175"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.074725980661"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.860662664514"/5
#>> 3
#> RASSCF_ITER="15"/8
#> E_RASSCF[0]="-76.075506446291"/8
#> E_RASSCF[1]="-75.739790186304"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.753575039305"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.693672727795"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.040590140526"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.653082587269"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.410313511589"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.136957944322"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.288148855559"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.425106799881"/5
#>> 4
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.346003905829"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.009371229400"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.400106264256"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.390735034856"/5
#>> 5
#> GRAD[0]="-0.074283156193"/6
#> GRAD[1]="0.017109486495"/6
#> GRAD[2]="-0.034218972990"/6
#>> 6
>>EOF
|
