Good day. I’m just starting with PSI4, and I’m trying to optimize simple water molecule’s geometry. Nevertheless, the hydrogens are always at 180°, and we know that is not the optimal geometry. It should give something like the next image as result:
The code I’m using is:
memory 250 mb
molecule h2o {
O
H 1 0.96
H 1 0.96 2 180
}
set basis cc-pVDZ
op, wfn = optimize('hf', return_wfn=True, molecule=h2o)
molden(wfn, "op.molden", density_a=wfn.Da())
What should I do differently so the optimization gets a little more “real”. Maybe some kinetic energy added to it? (room temperature or so).
Thanks a lot, good bye!