/usr/share/psi4/samples/mints3/input.dat 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 | #! Test individual integral objects for correctness.
print_stdout(' Case Study Test of Integrals')
molecule h2o {
o
h 1 1.0
h 1 1.0 2 103.1
}
set {
basis sto-3g
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
Li = mints.so_angular_momentum()
set {
basis 6-311G**
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
Li = mints.so_angular_momentum()
set {
basis cc-pVTZ
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
Li = mints.so_angular_momentum()
set {
basis sto-3g
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
Pi = mints.so_nabla()
set {
basis 6-311G**
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
Pi = mints.so_nabla()
set {
basis cc-pVTZ
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
Pi = mints.so_nabla()
|