nwchem-data 6.6+r27746-2 / usr / share / nwchem / libraries / 6-31gs-blaudeau

This file is indexed.

/usr/share/nwchem/libraries/6-31gs-blaudeau is in nwchem-data 6.6+r27746-2.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below. 

 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
#  6-31G*-Blaudeau  EMSL  Basis Set Exchange Library  2/17/10 4:56 PM
# Elements                             References
# --------                             ----------
# K  - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
#          J. Chem. Phys. 107, 5016 (1997).
#   

# Elements                             References
# --------                             ----------
# K  - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, J. Chem. Phys.
#          107, 5016 (1997)
#   


basis "K_6-31G*-Blaudeau" CARTESIAN
K    S
  31478.7000000              0.00398387       
   4726.8900000              0.03050180       
   1075.4300000              0.15073800       
    303.3980000              0.51912900       
     98.3271000              1.03670000       
     33.6362000              0.76399000       
K    S
     65.6392000             -0.2824260        
      7.3162600              1.6914900        
      2.8902600              1.2965300        
K    S
      4.5459700             -0.00763436       
      0.7040410              0.0256357        
      0.2826690              0.0166069        
K    S
      0.0290582              1.0000000        
K    S
      0.0121116              1.0000000        
K    P
    361.2250000              0.0209065        
     84.6702000              0.1504360        
     26.4691000              0.5544010        
      9.2658100              1.0409000        
      3.3423400              0.6782530        
K    P
      1.6354600              0.2409020        
      0.8319680              0.2994240        
      0.4368420              0.4460790        
K    P
      0.1798370              1.0000000        
K    D
     10.0700000              0.0480790        
      2.5580000              0.2162930        
      0.7968000              0.4236910        
K    D
      0.2350000              1.0000000        
end
basis "Ca_6-31G*-Blaudeau" CARTESIAN
Ca    S
  35138.7000000              0.00394825       
   5276.4100000              0.0302342        
   1200.4700000              0.1495200        
    338.7180000              0.5159730        
    109.8540000              1.0339500        
     37.6089000              0.7693790        
Ca    S
     73.1080000             -0.2826850        
      8.2407700              1.6796100        
      3.2959800              1.2803800        
Ca    S
      5.2341800             -0.00768686       
      0.8418720              0.02538240       
      0.3651030              0.01651220       
Ca    S
      0.0512224              1.0000000        
Ca    S
      0.0198250              1.0000000        
Ca    P
    413.1130000              0.0203270        
     96.9358000              0.1473030        
     30.3722000              0.5488720        
     10.6848000              1.0440700        
      3.8821300              0.6865350        
Ca    P
      1.9099100              0.2686680        
      0.9793250              0.2901870        
      0.5497690              0.4429810        
Ca    P
      0.2312330              1.0000000        
Ca    D
     10.9700000              0.0600080        
      2.7680000              0.2610100        
      0.8281000              0.5086920        
Ca    D
      0.2160000              1.0000000        
end

APT Browse - Built by Thomas Orozco.