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
|
*-------------------------------------------------------------------------------
* Molecule: water (H2O)
* Basis: def-SVP
* Symmetry: Cs
* Features tested: SEWARD (Option: RI), SCF, DFT
* Responsible person: R. Lindh
* Comments:
*-------------------------------------------------------------------------------
&Seward
Title
Comparison to Turbomole
Symmetry
z
Basis set
H.def-SVP...
H1 1.43445000 1.11084200 0.00000000
H2 -1.43445000 1.11084200 0.00000000
End of Basis
Basis set
O.def-SVP...
O 0.0 0.0 0.0
End of Basis
RIJ
End of Input
&SCF
Occupation
4 1
KSDFT
B3LYP
ChoInput
Algo
3
EndChoInput
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="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-6.090202608243"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-76.349558776840"/4
#> DFT_ENERGY="-7.564590664226"/6
#> NQ_DENSITY="10"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.778293964957"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.540419318762"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.083996443548"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.456422875214"/2
>>EOF
|
