We start by a simple geometry optimization of a water molecule using a Complete
Active Space (CAS) wave function, where we use C 
symmetry
keeping the 1s-orbital on oxygen inactive and distributing the valence
electrons into 8 orbitals. At the starting geometry we
evaluate the nuclear magnetic shielding constants and the
magnetizability of the water
molecule, and at the optimized geometry we perform a vibrational
analysis and calculate the IR
intensities (related to the dipole
gradient). The input file for such a calculation will look like:
