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
|
*-------------------------------------------------------------------------------
* Molecule: Water (H2O)
* Basis: ANO-L-VTZP
* Symmetry: c1
* Features tested: SEWARD(RICD),SCF,MBPT2(FULL),ALASKA(ANALYTICAL)
* Responsible person: Victor P. Vysotskiy & R. Lindh
* Comments: SP calculation of analytical gradients at the MBPT2(FULL)/ANO-L-VTZP
* level of theory.
*-------------------------------------------------------------------------------
> IF ( $MOLCAS_NPROCS != 1)
> EXIT 36
> ENDIF
>> export MOLCAS_PRINT=VERBOSE
&Gateway
Title= Water, ANO-L-VTZP basis set
Coord
3
H 0.75653778 0.00000000 -0.45468701
H -0.75653778 0.00000000 -0.45468701
O 0.00000000 0.00000000 0.13369084
Basis=ANO-L-VTZP
Group=NoSym
RICD
>>> Do While
&SEWARD
*-------------------------------------------------------------------------------
&SCF
Title= Water, ANO-L-VTZP basis set
ITERATIONS= 20, 20
THREsholds= 1.0d-10 1.0d-6 0.5d-7 0.2d-5
*-------------------------------------------------------------------------------
&MBPT2
Grdt
Frozen= 0
*-------------------------------------------------------------------------------
&ALASKA
Show
*-------------------------------------------------------------------------------
&SLAPAF
>>> End Do
>>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="9.184044894737"/12
#>> 2
#> POTNUC="9.184044894737"/6
#> SEWARD_MLTPL1X="1.429649208102"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-5.604068551589"/5
#>> 3
#> SCF_ITER="12"/8
#> E_SCF="-76.065738888910"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.776765256489"/2
#> MLTPL__2[0]="1.903420060682"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="-1.812358860207"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.091061200475"/2
#>> 4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.725652985588"/2
#> MLTPL__2[0]="1.961570977854"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="-1.861775449599"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.099795528255"/2
#> E_MP2="-76.330854981877"/4
#> HF_REF_WEIGHT="0.940515096364"/4
#>> 5
#> GRAD[0]="0.000023392674"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.000056760297"/6
#> GRAD[3]="-0.000023392674"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="0.000056760297"/6
#> GRAD[6]="-0.000000000000"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.000113520595"/6
#>> 6
#> GEO_ITER="1"/8
#> POTNUC="9.183984218348"/6
#> SEWARD_MLTPL1X="1.429424836118"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-5.604076729195"/5
#> SCF_ITER="7"/8
#> E_SCF="-76.065736035041"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.776930143644"/2
#> MLTPL__2[0]="1.902296846847"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="-1.812276436132"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.090020410715"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.725797749378"/2
#> MLTPL__2[0]="1.960482633867"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="-1.861702179645"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.098780454223"/2
#> E_MP2="-76.330854966609"/4
#> HF_REF_WEIGHT="0.940513469205"/4
#>> 7
>>EOF
|
