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
|
***********************************************************
* Seward *
***********************************************************
>export MOLCAS_MOLDEN=ON
>export MOLCAS_DISK=15
&SEWARD &END
* x : in the molecular plane
* y : out of xz plane
* z : symmetry axis
Title
Test on H2O
Direct
Symmetry
y x
Basis Set
O.ANO-L...4s3p2d1f..
O 0.00000 0.000000 0.21946
O2 0.00000 9.000000 0.21946
End of Basis Set
Basis Set
H.ANO-L...3s2p1d..
H 1.4352 0.00000 -0.87783
H2 1.4352 9.00000 -0.87783
End of Basis Set
End of Input
***********************************************************
* Target SCF *
***********************************************************
&SCF &End
Core
Disk
111 512
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="55.221641078802"/12
#> SEWARD_MLTPL1X="0.061713518541"/5
#> SEWARD_KINETIC="29.215406552531"/5
#> SEWARD_ATTRACT="-64.460232781909"/5
#>> 2
#> SCF_ITER="17"/8
#> E_SCF="-228.195931585127"/8
#> MLTPL__0="-0.000000000003"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-2.276667978739"/5
#> MLTPL__2[0]="5.926932714658"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-5.647315473489"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.279617241169"/5
>>EOF
|
