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
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
|
&GATEWAY
Title = thymine Cs structure: MP2/6-31G*
Coord = thymine.xyz
Group = z
Basis = TZVP
AngMom = 0.0 0.0 0.0
RICD
SDipoles
&SEWARD
BSShow
Verbose
* Symmetry table: a' a''
* 1 2
*=================================================
*
* 1A' states
*
*=================================================
&RASSCF
Title = thymine Cs states 1A'
Spin = 1
Symmetry = 1
nActEl = 12 0 0
Inactive = 27 0
Ras2 = 0 9
CIRoot = 6 6 1
LevShift = 1.5
FileOrb = $CurrDir/$Project.1Ap.RasOrb
&CASPT2
Title = thymine Cs states 1A'
Multistate = 6 1 2 3 4 5 6
Shift = 0.1
>>COPY $Project.JobMix JOB001
*-------------------------------------------------
&RASSI
NrOfJobIphs = 1 6
1 2 3 4 5 6
EJob
CIPrint
XVES
MEES
Properties = 15
'Mltpl 1' 1 'Mltpl 1' 2 'Mltpl 1' 3
'Mltpl 2' 1 'Mltpl 2' 2 'Mltpl 2' 3 'Mltpl 2' 4 'Mltpl 2' 5 'Mltpl 2' 6
'AngMom ' 1 'AngMom ' 2 'AngMom ' 3
'Velocity' 1 'Velocity' 2 'Velocity' 3
>>RM JOB001
*=================================================
*
* 1A'' states
*
*=================================================
&RASSCF
Title = thymine Cs ground state 1A'
Spin = 1
Symmetry = 1
nActEl = 16 0 0
Inactive = 25 0
Ras2 = 2 9
CIRoot = 1 1 1
LevShift = 1.5
FileOrb = $CurrDir/$Project.1Ap-GS.RasOrb
&CASPT2
Title = thymine Cs ground state 1A'
Multistate = 1 1
Shift = 0.1
>>COPY $Project.JobMix JOB001
*-------------------------------------------------
&RASSCF
Title = thymine Cs states 1A''
Spin = 1
Symmetry = 2
nActEl = 16 0 0
Inactive = 25 0
Ras2 = 2 9
CIRoot = 4 4 1
LevShift = 0.5
FileOrb = $CurrDir/$Project.1App.RasOrb
&CASPT2
Title = thymine Cs states 1A''
Multistate = 4 1 2 3 4
Shift = 0.1
>>COPY $Project.JobMix JOB002
*-------------------------------------------------
&RASSI
NrOfJobIphs = 2 1 4
1
1 2 3 4
EJob
CIPrint
XVES
MEES
Properties = 15
'Mltpl 1' 1 'Mltpl 1' 2 'Mltpl 1' 3
'Mltpl 2' 1 'Mltpl 2' 2 'Mltpl 2' 3 'Mltpl 2' 4 'Mltpl 2' 5 'Mltpl 2' 6
'AngMom ' 1 'AngMom ' 2 'AngMom ' 3
'Velocity' 1 'Velocity' 2 'Velocity' 3
>>RM JOB001
|
