I’m using the python api to do a geometry optimization. My input geometry is in Angstroms, and the geometry printed out in the output is also in Angstroms. However, the geometry returned in the wavefunction object (wfn.molecule().geometry()) is in Bohr.
Is there a way to convert this object to Angstrom? I know I can do it manually if I convert it to a numpy array, but I was wondering if it’s possible to do this within the Molecule class.
Along similar lines, what are the units that ESPPropCalc expects for the grid? Bohr or angstrom. The docs don’t say: ESPPropCalc
I don’t think there is an easy way to convert the geometry to Angstrom from within the Molecule class. If you only need to print the coordinates in Angstroms you can use something like:
h2o = psi4.geometry("""
O
H 1 0.96
H 1 0.96 2 104.5
""")
h2o.print_out_in_angstrom()
Regarding the units of the ESP grid, I believe that the grid input units are the same as those used to specify the molecules geometry (see: Evaluation of One-Electron Properties — oeprop() ), but the output will always be in Bohr.
I hope this helps, I’m not super familiar with this part of the code.