/usr/share/psi4/samples/dft-b2plyp/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! Double-hybrid density functional B2PYLP. Reproduces portion of Table I
#! in S. Grimme's J. Chem. Phys 124 034108 (2006) paper defining the functional.
molecule h2o {
0 1
O
H 1 0.960729
H 1 0.960729 2 104.92326
}
set basis cc-pvqz
molecule h2 {
0 1
H
H 1 0.742904
}
set basis cc-pvqz
molecule n2 {
0 1
N
N 1 1.090902
}
set basis cc-pvqz
molecule ethene {
0 1
C
C 1 b1
H 1 b2 2 a1
H 1 b2 2 a1 3 -180.000000
H 2 b2 1 a1 4 -180.000000
H 2 b2 1 a1 3 -180.000000
a1 = 121.7305456211
b1 = 1.3247888503
b2 = 1.0826774761
}
set basis cc-pvqz
set reference rks
set freeze_core false
set dft_radial_points 99
set dft_spherical_points 302
#activate(h2)
#eb2plyp = energy('dsd-pbep86')
#clean()
activate(h2)
eb2plyp = energy('b2plyp')
clean()
activate(h2o)
eb2plyp = energy('b2plyp')
clean()
#activate(n2)
#eb2plyp = energy('b2plyp')
#clean()
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