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
|
************************************************************************
* Molecule: water
* Basis: cc-pVQZ
* Symmetry: no
* SCF: Semi-Direct
*
>export MOLCAS_MOLDEN=ON
&SEWARD &END
Direct
Title
water cc-pVQZ
Basis set
H.cc-pVQZ....
H1 -0.783975899 0.000000000 -0.184686472 Angstrom
H2 0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.cc-pVQZ....
O 0.0 0.0 .369372944 Angstrom
End of basis
End of input
&SCF &END
Title
water, cc-pVQZ
ITERATIONS
20, 20
Occupied
5
End of input
&ALASKA &END
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
#> POTNUC="9.157115793306"/12
#> SEWARD_MLTPL1X="-1.481499738422"/5
#> SEWARD_KINETIC="0.499943513002"/5
#> SEWARD_ATTRACT="-5.414136729595"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-76.064233497613"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="-0.757834776301"/5
#> MLTPL__2[0]="2.080679172693"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="0.000000000000"/5
#> MLTPL__2[3]="-1.778721368448"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.301957804245"/5
#>> 3
#> GRAD[0]="-0.023303132200"/6
#> GRAD[1]="0.000000000000"/6
#> GRAD[2]="-0.008593879839"/6
#> GRAD[3]="0.023303132198"/6
#> GRAD[4]="-0.000000000000"/6
#> GRAD[5]="-0.008593879841"/6
#> GRAD[6]="0.000000000002"/6
#> GRAD[7]="0.000000000000"/6
#> GRAD[8]="0.017187759680"/6
>>EOF
|
