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
|
*-------------------------------------------------------------------------------
* Molecule: Ethylene (C2H4)
* Basis: ANO-L-VDZP
* Symmetry: d2h
* Features tested: SEWARD(CONVENTIONAL),SCF,MBPT2(FC),ALASKA(ANALYTICAL)
* Responsible person: Victor P. Vysotskiy
* Comments: SP calculation of analytical gradients at the MBPT2(FC)/ANO-L-VDZP
* level of theory. The MBPT2(FC) optimized geometry is used. Thus,
* computed gradients must be negligible small (virtually zero) and
* 'slapaf' must report that the geometry is already converged.
*-------------------------------------------------------------------------------
>> export MOLCAS_PRINT=VERBOSE
>> export MOLCAS_MEM=512
&SEWARD &END
Title
Ethylene, ANO-L-VDZP basis set
NoPack
Symmetry
X Y Z
Basis set
H.ANO-L-VDZP
H 0.93807933 -1.24442493 0.00000000 Angstrom
End of basis
Basis set
C.ANO-L-VDZP
C 0.00000000 -0.67683806 0.00000000 Angstrom
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
Ethylene, ANO-L-VDZP basis set
ITERATIONS
20, 20
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&MBPT2 &END
Grdt
Frozen
1 0 1 0 0 0 0 0
End of input
*-------------------------------------------------------------------------------
&ALASKA
Show
*-------------------------------------------------------------------------------
&SLAPAF
Iterations
1
>>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="32.925432224026"/12
#> SEWARD_MLTPL1X="1.949454779590"/5
#> SEWARD_KINETIC="0.597523564081"/5
#> SEWARD_ATTRACT="-8.344373590797"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-78.053396769150"/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]="1.399461235602"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.792528566177"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.191989801779"/5
#>> 3
#> 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]="1.326997395080"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.526327672542"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.853325067623"/5
#> E_MP2="-78.321868480555"/8
#> HF_REF_WEIGHT="0.903684429407"/8
#>> 4
#> GRAD[0]="-0.000000117609"/6
#> GRAD[1]="0.000000034242"/6
#> GRAD[2]="-0.000000052784"/6
#>> 5
#> GEO_ITER="1"/8
#> POTNUC="32.925430566730"/6
#> SEWARD_MLTPL1X="1.949455249224"/5
#> SEWARD_KINETIC="0.597523549951"/5
#> SEWARD_ATTRACT="-8.344372515347"/5
#> SCF_ITER="2"/8
#> E_SCF="-78.053396757897"/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]="1.399463050693"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.792527103304"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.191990153997"/5
#> 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]="1.326999158094"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.526326248325"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.853325406419"/5
#> E_MP2="-78.321868479742"/8
#> HF_REF_WEIGHT="0.903684420838"/8
#>> 6
>>EOF
|
