nwchem-data 6.6+r27746-2 / usr / share / nwchem / libraries / cc-pvqzseg-opt

This file is indexed.

/usr/share/nwchem/libraries/cc-pvqzseg-opt 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
 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
#  cc-pVQZ(seg-opt)  EMSL  Basis Set Exchange Library  3/15/13 10:18 AM
# Elements                             References
# --------                             ----------
#  H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
#  He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
# Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
# Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
#   


basis "H_cc-pVQZ(seg-opt)" SPHERICAL
H    S
     82.6400000              0.0020060        
     12.4100000              0.0153430        
      2.8240000              0.0755790        
H    S
      0.7977000              1.0000000        
H    S
      0.2581000              1.0000000        
H    S
      0.0898900              1.0000000        
H    P
      2.2920000              1.0000000        
H    P
      0.8380000              1.0000000        
H    P
      0.2920000              1.0000000        
H    D
      2.0620000              1.0000000        
H    D
      0.6620000              1.0000000        
H    F
      1.3970000              1.0000000        
end
basis "He_cc-pVQZ(seg-opt)" SPHERICAL
He    S
    528.5000000              0.0009400        
     79.3100000              0.0072140        
     18.0500000              0.0359750        
      5.0850000              0.1277820        
He    S
      1.6090000              1.0000000        
He    S
      0.5363000              1.0000000        
He    S
      0.1833000              1.0000000        
He    P
      5.9940000              1.0000000        
He    P
      1.7450000              1.0000000        
He    P
      0.5600000              1.0000000        
He    D
      4.2990000              1.0000000        
He    D
      1.2230000              1.0000000        
He    F
      2.6800000              1.0000000        
end
basis "C_cc-pVQZ(seg-opt)" SPHERICAL
C    S
  33980.0000000              0.00009204       
   5089.0000000              0.00069991       
   1157.0000000              0.00369300       
    326.6000000              0.01518181       
    106.1000000              0.05214035       
     38.1100000              0.13827451       
     14.7500000              0.26877203       
      6.0350000              0.22841839       
C    S
  33980.0000000              0.00000034       
   5089.0000000             -0.00000135       
    326.6000000             -0.00005901       
    106.1000000             -0.00026118       
     38.1100000             -0.00290391       
     14.7500000             -0.01220675       
      6.0350000             -0.05660649       
      2.5300000             -0.07188168       
C    S
      0.7355000              1.0000000        
C    S
      0.2905000              1.0000000        
C    S
      0.1111000              1.0000000        
C    P
     34.5100000              0.0053780        
      7.9150000              0.0361320        
      2.3680000              0.1424930        
C    P
      0.8132000              1.0000000        
C    P
      0.2890000              1.0000000        
C    P
      0.1007000              1.0000000        
C    D
      1.8480000              1.0000000        
C    D
      0.6490000              1.0000000        
C    D
      0.2280000              1.0000000        
C    F
      1.4190000              1.0000000        
C    F
      0.4850000              1.0000000        
C    G
      1.0110000              1.0000000        
end
basis "O_cc-pVQZ(seg-opt)" SPHERICAL
O    S
  61420.0000000              0.00009156       
   9199.0000000              0.00069733       
   2091.0000000              0.00367901       
    590.9000000              0.01506706       
    192.3000000              0.05166742       
     69.3200000              0.13584352       
     26.9700000              0.26070442       
     11.1000000              0.19645692       
O    S
  61420.0000000              0.00000061       
   9199.0000000             -0.00000180       
    590.9000000             -0.00010861       
    192.3000000             -0.00049411       
     69.3200000             -0.00543605       
     26.9700000             -0.02332430       
     11.1000000             -0.10371938       
      4.6820000             -0.11094276       
O    S
      1.4280000              1.0000000        
O    S
      0.5547000              1.0000000        
O    S
      0.2067000              1.0000000        
O    P
     63.4200000              0.0060440        
     14.6600000              0.0417990        
      4.4590000              0.1611430        
O    P
      1.5310000              1.0000000        
O    P
      0.5302000              1.0000000        
O    P
      0.1750000              1.0000000        
O    D
      3.7750000              1.0000000        
O    D
      1.3000000              1.0000000        
O    D
      0.4440000              1.0000000        
O    F
      2.6660000              1.0000000        
O    F
      0.8590000              1.0000000        
O    G
      1.8460000              1.0000000        
end

APT Browse - Built by Thomas Orozco.