psi4-data 1:1.1-5 / usr / share / psi4 / basis / primitives / diffuse-d-aug-cc-pvqz.gbs

This file is indexed.

/usr/share/psi4/basis/primitives/diffuse-d-aug-cc-pvqz.gbs is in psi4-data 1:1.1-5.

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
!  d-aug-cc-pVQZ Diffuse  EMSL  Basis Set Exchange Library   8/19/10 12:13 PM
! Elements                             References
! --------                             ---------
! H - He:  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
!  B - F:
! Al - Cl: 
!   


****
H     0 
S   1   1.00
      0.0062100              1.0000000        
P   1   1.00
      0.0246000              1.0000000        
D   1   1.00
      0.0545000              1.0000000        
F   1   1.00
      0.0928000              1.0000000        
****
He     0 
S   1   1.00
      0.0127000              1.0000000        
P   1   1.00
      0.0472000              1.0000000        
D   1   1.00
      0.1010000              1.0000000        
F   1   1.00
      0.1780000              1.0000000        
****
B     0 
S   1   1.00
      0.0100000              1.0000000        
P   1   1.00
      0.0054600              1.0000000        
D   1   1.00
      0.0150000              1.0000000        
F   1   1.00
      0.0411000              1.0000000        
G   1   1.00
      0.1110000              1.0000000        
****
C     0 
S   1   1.00
      0.0155000              1.0000000        
P   1   1.00
      0.0103000              1.0000000        
D   1   1.00
      0.0257000              1.0000000        
F   1   1.00
      0.0721000              1.0000000        
G   1   1.00
      0.1780000              1.0000000        
****
N     0 
S   1   1.00
      0.0192000              1.0000000        
P   1   1.00
      0.0136000              1.0000000        
D   1   1.00
      0.0368000              1.0000000        
F   1   1.00
      0.0876000              1.0000000        
G   1   1.00
      0.2190000              1.0000000        
****
O     0 
S   1   1.00
      0.0234000              1.0000000        
P   1   1.00
      0.0163000              1.0000000        
D   1   1.00
      0.0534000              1.0000000        
F   1   1.00
      0.1220000              1.0000000        
G   1   1.00
      0.2760000              1.0000000        
****
F     0 
S   1   1.00
      0.0280000              1.0000000        
P   1   1.00
      0.0199000              1.0000000        
D   1   1.00
      0.0731000              1.0000000        
F   1   1.00
      0.1840000              1.0000000        
G   1   1.00
      0.3590000              1.0000000        
****
Ne     0 
S   1   1.00
      0.0337000              1.0000000        
P   1   1.00
      0.0251000              1.0000000        
D   1   1.00
      0.0998000              1.0000000        
F   1   1.00
      0.3110000              1.0000000        
G   1   1.00
      0.5020000              1.0000000        
****

APT Browse - Built by Thomas Orozco.