Today, I want to write some analysis about geometry structure. I meets some questions that I want to you can help me. I created a CH4 molecule like this:
geom=""" C -1.86708863 0.79113923 0.00000000 H -1.51043420 -0.21767077 0.00000000 H -1.51041579 1.29553742 0.87365150 H -1.51041579 1.29553742 -0.87365150 H -2.93708863 0.79115241 0.00000000 """ mol = psi4.geometry(geom)
But when I used
print(np.array(mol.geometry())), I found that the coordinates have been changed. It prints:
[[-1.30679644e-08 5.22718587e-08 0.00000000e+00] [ 6.73979184e-01 -1.90637457e+00 0.00000000e+00] [ 6.74013974e-01 9.53174493e-01 1.65096207e+00] [ 6.74013974e-01 9.53174493e-01 -1.65096207e+00] [-2.02200698e+00 2.49588623e-05 0.00000000e+00]]
Now I want to know how to deal with the geometry in Psi4, translation, and rotation?
Thanks a lot!