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
|
*performance test 907
*Responsible person: Per-Olof Widmark
*Testing: SEWARD, DFT for the glycine dimer
*Runtime: about 8 min.
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD &END
Title
Glycine dimer
*------------------------------------------------------
Basis set
C.ano-s...3s2p.
C01 0.000000 0.000000 1.460000 Angstrom
C02 1.403962 0.000000 2.015868 Angstrom
C03 2.915435 1.545990 4.754830 Angstrom
C04 3.019891 1.331935 3.263733 Angstrom
End of basis
*------------------------------------------------------
Basis set
N.ano-s...3s2p.
N01 0.000000 0.000000 0.000000 Angstrom
N02 1.706951 1.137929 2.655333 Angstrom
End of basis
*------------------------------------------------------
Basis set
O.ano-s...3s2p.
O01 2.161436 -0.947142 1.883370 Angstrom
O02 2.396738 2.537987 5.239902 Angstrom
O03 3.353052 0.721305 5.540187 Angstrom
End of basis
*------------------------------------------------------
Basis set
H.ano-s...2s.
H01 0.475176 0.823029 -0.336000 Angstrom
H02 -0.513634 0.911588 1.830524 Angstrom
H03 -0.513634 -0.911588 1.830524 Angstrom
H04 -0.950352 0.000000 -0.336000 Angstrom
H05 0.992736 1.864499 2.704260 Angstrom
H06 3.201315 1.019162 6.429432 Angstrom
H07 3.503453 2.228788 2.823368 Angstrom
H08 3.644919 0.430975 3.091365 Angstrom
End of basis
*------------------------------------------------------
Grid Input
Crowding
5.0
RQUAD
LOG3
End of Grid Input
*------------------------------------------------------
NOGUess
NoCD
End of input
*------------------------------------------------------
>>export MOLCAS_NOCHECK=SCF_ITER,MLTPL,DFT_ENERGY,NQ_DENSITY
&SCF &END
Title
Glycine dimer
KSDFT
B3LYP
End of input
*------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 16:36:22 2020
*
#>> 1
#>> 2
#> E_SCF="-492.299370999185"/8
>>EOF
|
