/usr/share/psi/samples/opt4/input.dat is in psi4-data 1:0.3-5.
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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 | #! SCF cc-pVTZ 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 0.091671
# H -0.751206 0.000000 -0.474387
# H 0.751206 0.000000 -0.474387
}
set globals {
basis cc-pvtz
e_convergence 10
d_convergence 10
}
thisenergy = optimize('scf')
|