Cheminformatics, Chemoinformatics, Python, Quantum, Chemistry.
O11 112.0000 H11 -60.0000 H13 C11 1.1000 O11 112.0000 H11 60.0000 H14 C11 1.1000 O11 111.8699 H11 -180.0000 0 1 ''' universe = psi4.geometry(zmatrix) universe.update_geometry() psi4.optimize( 'hf/6-31G*', molecule=universe ) universe.update_geometry() universe.print_in_input_format() So what’s