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
|
*-------------------------------------------------------------------------------
* Molecule: acrolein (CH2CHCHO)
* Basis: ANO-RCC-MB
* Symmetry: C1
* Features tested: RICD CASPT2 numerical gradient
* Responsible person: I. Fdez. Galván
* Comments: SLAPAF+SEWARD to check the correct gradient is selected
*-------------------------------------------------------------------------------
>>> EXPORT MOLCAS_NOCHECK=SCF_ITER
>>> FILE acrolein.xyz
8
C 1.879 0.125 0.010
C 0.618 -0.412 -0.004
C -0.557 0.381 0.014
O -1.755 -0.111 0.012
H 2.040 1.188 -0.002
H 2.754 -0.496 0.008
H -0.472 1.455 -0.006
H 0.476 -1.479 0.016
>>> EOF
>>> COPY acrolein.xyz .
&GATEWAY
Coord = acrolein.xyz
Basis = ANO-RCC-MB
Group = NoSymm
RICD
&SEWARD
&SCF
&RASSCF
FileOrb = $Project.ScfOrb
Inactive = 12
RAS2 = 5
NActEl = 6 0 0
CIRoot = 2 2 1
Thrs = 1.0e-9 1.0e-5 1.0e-5
&CASPT2
Convergence = 1.0e-7
Imaginary = 0.1
FockType = g3
RlxRoot = 1
&ALASKA
* Fake an optimization loop to force higher tolerance
> EXPORT MOLCAS_STRUCTURE=1
&SLAPAF
&SEWARD
>>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="101.712584777207"/12
#>> 2
#> SEWARD_MLTPL1X="3.550795390581"/5
#> SEWARD_KINETIC="75836.251500000013"/5
#> SEWARD_ATTRACT="-2159.056462667584"/5
#> POTNUC="101.712584777207"/12
#> SEWARD_MLTPL1X="3.550795390581"/5
#> SEWARD_KINETIC="16.088985800456"/5
#> SEWARD_ATTRACT="-40.227629643786"/5
#>> 3
#> E_SCF="-190.606024429474"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="1.330777381696"/2
#> MLTPL__1[1]="0.343902759389"/2
#> MLTPL__1[2]="-0.002534418312"/2
#> MLTPL__2[0]="-3.044836877530"/2
#> MLTPL__2[1]="-0.828443794341"/2
#> MLTPL__2[2]="0.014395679485"/2
#> MLTPL__2[3]="3.234977183649"/2
#> MLTPL__2[4]="-0.056412383322"/2
#> MLTPL__2[5]="-0.190140306119"/2
#>> 4
#> RASSCF_ITER="15"/8
#> E_RASSCF[0]="-190.694405557276"/4
#> E_RASSCF[1]="-190.597527393179"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="1.033254390467"/2
#> MLTPL__1[1]="0.280766174669"/2
#> MLTPL__1[2]="-0.003860434818"/2
#> MLTPL__2[0]="-3.093646025220"/2
#> MLTPL__2[1]="-0.833504072585"/2
#> MLTPL__2[2]="0.011073503373"/2
#> MLTPL__2[3]="3.066482897148"/2
#> MLTPL__2[4]="-0.050420349282"/2
#> MLTPL__2[5]="0.027163128072"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.550299377133"/2
#> MLTPL__1[1]="0.255488531976"/2
#> MLTPL__1[2]="-0.004387878884"/2
#> MLTPL__2[0]="-2.368810126448"/2
#> MLTPL__2[1]="-1.341780930229"/2
#> MLTPL__2[2]="-0.000759625230"/2
#> MLTPL__2[3]="3.864433583917"/2
#> MLTPL__2[4]="-0.061401421835"/2
#> MLTPL__2[5]="-1.495623457469"/2
#>> 5
#> E_CASPT2="-190.838570081574"/4
#> E_CASPT2="-190.738712999476"/4
#>> 6
#> GRAD[0]="0.020859640071"/6
#> GRAD[1]="0.005790117522"/6
#> GRAD[2]="0.001193787470"/6
#> GRAD[3]="-0.057774590298"/6
#> GRAD[4]="0.016527175142"/6
#> GRAD[5]="-0.001994842842"/6
#> GRAD[6]="0.022641784880"/6
#> GRAD[7]="-0.026556649922"/6
#> GRAD[8]="0.001956078627"/6
#> GRAD[9]="0.078534917049"/6
#> GRAD[10]="0.038862113580"/6
#> GRAD[11]="-0.001091704026"/6
#> GRAD[12]="-0.006297675926"/6
#> GRAD[13]="-0.062893359582"/6
#> GRAD[14]="0.000075957537"/6
#> GRAD[15]="-0.051702930468"/6
#> GRAD[16]="0.039637939089"/6
#> GRAD[17]="-0.000183114844"/6
#> GRAD[18]="-0.014168836765"/6
#> GRAD[19]="-0.072826543490"/6
#> GRAD[20]="-0.000001441115"/6
#> GRAD[21]="0.007907691457"/6
#> GRAD[22]="0.061459207662"/6
#> GRAD[23]="0.000045279195"/6
#> GRAD[0]="-0.014484713021"/6
#> GRAD[1]="-0.007491380008"/6
#> GRAD[2]="0.000497269484"/6
#> GRAD[3]="0.016707366081"/6
#> GRAD[4]="-0.000629823803"/6
#> GRAD[5]="-0.001258200143"/6
#> GRAD[6]="-0.146118691385"/6
#> GRAD[7]="-0.040465651989"/6
#> GRAD[8]="-0.000217346912"/6
#> GRAD[9]="0.197478221145"/6
#> GRAD[10]="0.079521710403"/6
#> GRAD[11]="0.000048673387"/6
#> GRAD[12]="-0.006303630973"/6
#> GRAD[13]="-0.059986711257"/6
#> GRAD[14]="0.000273402323"/6
#> GRAD[15]="-0.049138220422"/6
#> GRAD[16]="0.038043603954"/6
#> GRAD[17]="-0.000173302722"/6
#> GRAD[18]="-0.005102878824"/6
#> GRAD[19]="-0.069877494361"/6
#> GRAD[20]="0.000837374918"/6
#> GRAD[21]="0.006962547400"/6
#> GRAD[22]="0.060885747062"/6
#> GRAD[23]="-0.000007870335"/6
#>> 7
#>> 8
#>> 9
#> SEWARD_MLTPL1X="3.610926622866"/5
#> SEWARD_KINETIC="75836.251500000013"/5
#> SEWARD_ATTRACT="-2158.878489620129"/5
#> POTNUC="98.022474286726"/6
#> SEWARD_MLTPL1X="3.610926622866"/5
#> SEWARD_KINETIC="16.088985800456"/5
#> SEWARD_ATTRACT="-40.049657239392"/5
>>EOF
|
