/usr/share/doc/psi4/examples/opt1.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 | #! SCF STO-3G geometry optimzation, with Z-matrix input
memory 250 mb
# These values are from a tightly converged QChem run
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
# QChem optimized geometry
#O 0.000000 0.000000 0.138167
#H -0.758081 0.000000 -0.497635
#H 0.758081 0.000000 -0.497635
}
set globals {
diis false
basis sto-3g
e_convergence 10
d_convergence 10
}
thisenergy = optimize('scf')
|