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
* Basis: ano-rcc-VDZ
* RASSCF: stochastic
*
* Check if the FCIDUMP for NECI communication works.
&GATEWAY
coord
12
Angstrom
C 0.0000 1.3970 0.0000
C 1.2098 0.6985 0.0000
C 1.2098 -0.6985 0.0000
C 0.0000 -1.3970 0.0000
C -1.2098 -0.6985 0.0000
C -1.2098 0.6985 0.0000
H 0.0000 2.4810 0.0000
H 2.1486 1.2405 0.0000
H 2.1486 -1.2405 0.0000
H 0.0000 -2.4810 0.0000
H -2.1486 -1.2405 0.0000
H -2.1486 1.2405 0.0000
basis = ano-rcc-VDZ
End of Input
&SEWARD
End Of Input
&SCF
End Of Input
&RASSCF
Spin = 1
NACTEL = 6 0 0
Inactive
6 4 5 3 0 0 0 0
RAS2
0 0 0 0 2 1 2 1
DMPOnly
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="203.226541261747"/12
#>> 2
#> SEWARD_MLTPL1X="0.000004160584"/5
#> SEWARD_KINETIC="75836.251500000013"/5
#> SEWARD_ATTRACT="-2162.585104805107"/5
#> POTNUC="203.226541261747"/12
#> SEWARD_MLTPL1X="0.085463063131"/5
#> SEWARD_KINETIC="16.088974345803"/5
#> SEWARD_ATTRACT="-43.757852870994"/5
#>> 3
#> SCF_ITER="9"/8
#> E_SCF="-230.753005091573"/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]="3.172676039821"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.173212125028"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.345888164849"/5
#>> 4
#> TWOEL_INTEGRAL_ELEMENT_INPUT[0]="0.301268308735"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[1]="-0.000000455914"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[2]="0.041220769942"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[3]="0.286052003221"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[4]="-0.021693992513"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[5]="0.291970798635"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[6]="0.0"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[7]="0.0"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[8]="0.0"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[9]="0.085977352364"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[10]="0.0"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[11]="0.0"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[12]="0.0"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[13]="0.060212660307"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[14]="0.045613411990"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[15]="0.296577336579"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[16]="0.030471739555"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[17]="0.268301349274"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[18]="0.0"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[19]="0.0"/8
#> CORE_ENERGY="-224.367714283483"/8
#> ORBITAL_ENERGY="-0.506930000000"/8
#> FOCK_ELEMENT="-1.822551225512"/8
#> TWOEL_INTEGRAL_ELEMENT="0.301268308735"/8
>>EOF
|
