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
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
|
*-------------------------------------------------------------------------------
* Molecule: LiF near dissociation
* Basis: ANO-S DZP
* Symmetry: C2v
* Features tested: SEWARD, GUESSORB, RASSCF, CASPT2 with Cholesky
* Responsible person: P. Å. Malmqvist 070604
* Comments: Test of Cholesky MS-CASPT2 (all variants)
*-------------------------------------------------------------------------------
>export MOLCAS_THR=1
>export MOLCAS_PRINT=Verbose
&SEWARD &END
Title
LiF
Symmetry
X Y
Cholesky
ThrCholesky
1.0d-6
Basis set
Li.ANO-S...3s1p.
Li 0.00000000 0.00000000 0.00000000
End of basis
Basis set
F.ANO-S...3s2p1d.
F 0.00000000 0.00000000 8.5000
End of basis
End of input
&RASSCF &END
LUMOrb
Symmetry
1
Spin
1
nActEl
6 0 0
Inactive
3 0 0 0
Ras2
2 2 2 0
CIRoots
2 2 1
ChoInput
NoLK
EndChoInput
End of input
&CASPT2 &END
Frozen
1 0 0 0
MultiState
All
Maxiterations
40
PROPerties
End of input
&CASPT2 &END
Frozen
1 0 0 0
XMultiState
All
Maxiterations
40
PROPerties
End of input
&CASPT2 &END
Frozen
1 0 0 0
XMultiState
All
DWMS
50
DWType
1
IPEA
0.0
Maxiterations
40
PROPerties
End of input
&CASPT2 &END
Frozen
1 0 0 0
RMultiState
All
IPEA
0.0
Maxiterations
40
PROPerties
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-824-gd83f65c67
* Linux dirac 5.10.7-3-MANJARO #1 SMP PREEMPT Fri Jan 15 21:11:34 UTC 2021 x86_64 GNU/Linux
* Tue Feb 9 13:20:56 2021
*
#>> 1
#> POTNUC="3.176470588235"/12
#> SEWARD_MLTPL1X="0.108648954080"/5
#> SEWARD_KINETIC="3.610065722788"/5
#> SEWARD_ATTRACT="-9.111557365877"/5
#>> 2
#> RASSCF_ITER="25"/8
#> E_RASSCF[0]="-106.857597423471"/6
#> E_RASSCF[1]="-106.836458246620"/6
#> MLTPL__0="0.0"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-2.680762456929"/3
#> MLTPL__2[0]="-5.755360091558"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-5.755360091558"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="11.510720183116"/3
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-5.735431340780"/3
#> MLTPL__2[0]="-11.086264396877"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-11.086264396877"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="22.172528793755"/3
#>> 3
#> E_CASPT2="-106.996141785567"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-2.822527835367"/3
#> MLTPL__2[0]="-6.425239186364"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-6.425239184037"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="12.850478370400"/3
#> E_CASPT2="-106.988631581852"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-5.632612488214"/3
#> MLTPL__2[0]="-10.519841209765"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-10.519841209671"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="21.039682419436"/3
#> E_MSPT2[0]="-107.013917087469"/6
#> E_MSPT2[1]="-106.970856279951"/6
#>> 4
#> E_CASPT2="-106.985476616848"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.034315297393"/3
#> MLTPL__2[0]="0.069210745680"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="0.069210745726"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="-0.138421491406"/3
#> E_CASPT2="-107.001844680371"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-8.443255387527"/3
#> MLTPL__2[0]="-16.754172632982"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-16.754172649954"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="33.508345282936"/3
#> E_MSPT2[0]="-107.011258869513"/6
#> E_MSPT2[1]="-106.976062427706"/6
#>> 5
#> E_CASPT2="-106.987732901825"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.058154151494"/3
#> MLTPL__2[0]="0.222754190523"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="0.222754190523"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="-0.445508381045"/3
#> E_CASPT2="-107.002881410836"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-8.439432219310"/3
#> MLTPL__2[0]="-16.752694711056"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-16.752694711055"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="33.505389422111"/3
#> E_MSPT2[0]="-107.012388268174"/6
#> E_MSPT2[1]="-106.978226044487"/6
#>> 6
#> E_CASPT2="-106.984558571299"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.046897234691"/3
#> MLTPL__2[0]="0.136059098705"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="0.136059098705"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="-0.272118197409"/3
#> E_CASPT2="-106.997202880445"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-8.426740794157"/3
#> MLTPL__2[0]="-16.768638546495"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-16.768638546493"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="33.537277092988"/3
#> E_MSPT2[0]="-107.006817188754"/6
#> E_MSPT2[1]="-106.974944262990"/6
>>EOF
|
