/usr/share/doc/psi3/examples/rhf-oeprop.dat is in psi3 3.4.0-6.
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 | %
% Test for OEPROP
%
% 6-31G** H2O RHF one-electron property computations
%
psi: (
label = "6-31G** SCF H2O"
jobtype = oeprop
wfn = scf
reference = rhf
basis = "6-31G**"
zmat = (
o
h 1 1.00
h 1 1.00 2 103.1
)
)
oeprop: (
mpmax = 3
grid = 5
% grid_format = megapovplus
grid_format = gausscube
mo_to_plot = (-1)
grid_origin = (-4.0 -4.0 -4.0)
grid_unit_x = ( 1.0 0.0 0.0)
grid_unit_y = ( 0.0 1.0 0.0)
grid_xyz0 = ( 0.0 0.0 0.0)
grid_xyz1 = ( 8.0 8.0 8.0)
nix = 40
niy = 40
niz = 40
)
|