/usr/share/psi4/samples/props4/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 | #! Electrostatic potential and electric field evaluated on a grid around water.
molecule h2o {
noreorient
nocom
O 0.250254404867 0.126248114412 0.000000000000
H 0.428893090449 1.055731838795 0.000000000000
H 1.104987458381 -0.280303532167 0.000000000000
}
set basis cc-pvdz
# Make a regular grid to evaluate properties on
with open('grid.dat', 'w') as fp:
for x in range(3):
xval = (x-1.0)*2.0
for y in range(3):
yval = (y-1.0)*2.0
fp.write("%16.10f%16.10f%16.10f\n" % (xval, yval, 1.0))
set basis cc-pvdz
E, wfn = prop('scf', properties=["GRID_ESP", "GRID_FIELD"], return_wfn=True)
Vvals = wfn.oeprop.Vvals()
Exvals = wfn.oeprop.Exvals()
Eyvals = wfn.oeprop.Eyvals()
Ezvals = wfn.oeprop.Ezvals()
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