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
|
*-------------------------------------------------------------------------------
* Molecule: Benzene C6H6
* Basis: ANO
* Symmetry: D2h
* Features tested: CASSCF,RASSCF/RASPT2
* Responsible person: S. Vancoillie
* Note: non-zero Z coordinates test symmetry adaptation
*-------------------------------------------------------------------------------
&GATEWAY
Title
Benzene, STO-3g Basis set
Coord
12
C1 -1.21689 -0.702573 -0.000937
C2 1.21689 -0.702573 -0.000259
C3 -1.21689 0.702573 0.000427
C4 1.21689 0.702573 0.000492
C5 0.00000 -1.405140 0.000057
C6 0.00000 1.405140 -0.000682
H1 -2.15418 -1.243710 0.000188
H2 2.15418 -1.243710 0.000502
H3 -2.15418 1.243710 0.000649
H4 2.15418 1.243710 0.000776
H5 0.00000 -2.487430 0.000451
H6 0.00000 2.487430 0.000268
Basis = ANO-S-VDZ
NoCD
&SEWARD
&RASSCF
Symmetry = 1
Spin = 1
Nactel = 6 0 0
Inac = 6 4 5 3 0 0 0 0
Ras2 = 0 0 0 0 2 1 2 1
Iter = 20 100
>> COPY $Project.RasOrb INPORB
&RASSCF
LumOrb
Symmetry = 1
Spin = 1
Nactel = 10 2 2
Inac = 5 4 5 2 0 0 0 0
Ras1 = 1 0 0 1 0 0 0 0
Ras2 = 0 0 0 0 2 1 2 1
Ras3 = 0 1 1 0 0 0 0 0
Iter = 20 100
&CASPT2
>>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="202.272423170722"/12
#>> 2
#> POTNUC="202.272423170722"/12
#> SEWARD_MLTPL1X="-2.299847210011"/5
#> SEWARD_KINETIC="16.052871249668"/5
#> SEWARD_ATTRACT="-43.673950713993"/5
#>> 3
#> RASSCF_ITER="10"/8
#> E_RASSCF="-230.705864262419"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.036994566848"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.036782872932"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.073777439780"/5
#>> 4
#> RASSCF_ITER="15"/8
#> E_RASSCF="-230.725635528100"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.029742910260"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.029511826145"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.059254736405"/5
#>> 5
#> E_CASPT2="-231.110444213201"/8
>>EOF
|
