psi4-data 1:0.3-5 / usr / share / psi / samples / cc49 / input.dat

This file is indexed.

/usr/share/psi/samples/cc49/input.dat is in psi4-data 1:0.3-5.

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
103
104
105
#! EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root

memory 250 mb

molecule ch {
  0 2
  C
  H 1 1.1198
}

set {
  roots_per_irrep [3, 0, 0, 0]
  reference uhf
  freeze_core true
  prop_root 2
}

basis {
# Sadlej-pvtz
spherical
****
H 0
S 4 1.00
        33.8650140000           0.0060680000
         5.0947880000           0.0453160000
         1.1587860000           0.2028460000
         0.3258400000           0.5037090000
S 1 1.00
         0.1027410000           1.0000000000
S 1 1.00
         0.0324000000           1.0000000000
P 2 1.00
         1.1588000000           0.1884400000
         0.3258000000           0.8824200000
P 2 1.00
         0.1027000000           0.1178000000
         0.0324000000           0.0042000000
****
C 0
S 5 1.00
      5240.6353000000           0.0009370000
       782.2048000000           0.0072280000
       178.3508300000           0.0363440000
        50.8159420000           0.1306000000
        16.8235620000           0.3189310000
S 2 1.00
         6.1757760000           0.4387420000
         2.4180490000           0.2149740000
S 1 1.00
         0.5119000000           1.0000000000
S 1 1.00
         0.1565900000           1.0000000000
S 1 1.00
         0.0479000000           1.0000000000
P 4 1.00
        18.8418000000           0.0138870000
         4.1592400000           0.0862790000
         1.2067100000           0.2887440000
         0.3855400000           0.4994110000
P 1 1.00
         0.1219400000           1.0000000000
P 1 1.00
         0.0385680000           1.0000000000
D 2 1.00
         1.2067000000           0.2628500000
         0.3855000000           0.8043000000
D 2 1.00
         0.1219000000           0.6535000000
         0.0386000000           0.8636000000
****
O 0
S 5 1.00
     10662.2850000000           0.0007990000
      1599.7097000000           0.0061530000
       364.7252600000           0.0311570000
       103.6517900000           0.1155960000
        33.9058050000           0.3015520000
S 2 1.00
        12.2874690000           0.4448700000
         4.7568050000           0.2431720000
S 1 1.00
         1.0042710000           1.0000000000
S 1 1.00
         0.3006860000           1.0000000000
S 1 1.00
         0.0900300000           1.0000000000
P 4 1.00
        34.8564630000           0.0156480000
         7.8431310000           0.0981970000
         2.3062490000           0.3077680000
         0.7231640000           0.4924700000
P 1 1.00
         0.2148820000           1.0000000000
P 1 1.00
         0.0638500000           1.0000000000
D 2 1.00
         2.3062000000           0.2027000000
         0.7232000000           0.5791000000
D 2 1.00
         0.2149000000           0.7854500000
         0.0639000000           0.5338700000
****
}

energy('eom-cc3')

APT Browse - Built by Thomas Orozco.