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
131
132
133
134
135
136
|
*-------------------------------------------------------------------------------
* Molecule:H2O
* Basis:ano-s(DZP) + diffuse
* Symmetry: -
* Features tested: SEW,SCF,RASSCF,MCLR(time)
* Responsible person: P.-O. Widmark 041230
* Comments: Test of time-dependent polarizabilities in MCLR + RICD
*-------------------------------------------------------------------------------
&SEWARD &END
Title
water
*RASSCF OPTIMIZED GEO O.ANO-L...3s2P1d., H.ANO-L...2s1P.
Basis set
H.ano-s...2s1p.
H1 0.0000000000 1.4499030287 1.0033239388
H2 0.0000000000 -1.4499030287 1.0033239388
End of basis
Basis set
O.ano-s...3s3p2d.
O 0.0000000000 0.0000000000 -0.1264370914
End of basis
expert
Basis set
*Diffuse basis, charge 0, 2 prim, 2 contr, exponents 0.05 0.02 - Should be less
*than a third of the largest exponenet in $MOLCAS/baslib
O..... / inline
0.0 2
2 2
0.02 0.01
1.0 0.0
0.0 1.0
2 2
0.01 0.005
1.0 0.0
0.0 1.0
2 2
0.08 0.04
1.0 0.0
0.0 1.0
OX 0.0000000000 0.0000000000 -0.1264370914
End of Basis
RICD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
water
Occupied
5
Thre
0.5d-10 0.5d-7 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&RASSCF &End
Lumorb
Iter
50 50
Inactive
1
ras1
0
ras2
8
ras3
0
nactel
8 0 0
Spin
1
Symmetry
1
Thrs
1.0e-8 1.0e-06 1.0e-06
End of input
*-------------------------------------------------------------------------------
&MCLR &END
iter
100
timedep
0.2
Print
255
end of input
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-30-ga1c588d4
* Linux lucifer 4.15.0-121-generic #123-Ubuntu SMP Mon Oct 5 16:16:40 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Thu Nov 5 14:05:35 2020
*
#>> 1
#> POTNUC="9.049533604685"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-5.518401986141"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-76.052492715036"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.000000000000"/2
#> MLTPL__1[2]="0.791232306773"/2
#> MLTPL__2[0]="-1.957507675741"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.934842133080"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="0.022665542660"/2
#>> 3
#> RASSCF_ITER="16"/8
#> E_RASSCF="-76.183884209356"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000060"/2
#> MLTPL__1[1]="0.000000022953"/2
#> MLTPL__1[2]="0.761259298215"/2
#> MLTPL__2[0]="-2.020537898986"/2
#> MLTPL__2[1]="0.000000000000"/2
#> MLTPL__2[2]="-0.000000000093"/2
#> MLTPL__2[3]="2.000469388318"/2
#> MLTPL__2[4]="0.000000062305"/2
#> MLTPL__2[5]="0.020068510668"/2
#>> 4
#> TIMEDEP_POL[0]="-11.850477003157"/2
#> TIMEDEP_POL[1]="0.000000000006"/2
#> TIMEDEP_POL[2]="-10.915480561537"/2
#> TIMEDEP_POL[3]="-0.000000000666"/2
#> TIMEDEP_POL[4]="0.000000251034"/2
#> TIMEDEP_POL[5]="-10.840367230399"/2
>>EOF
|
