MAGNETIC-PROPERTIES OF THE BH MOLECULE - A CASSCF STUDY

The magnetic susceptibiliy of the BH molecule, as well as the magnetic shielding at the boron nucleus, have been calculated using CASSCF wav efunctions. A variety of active spaces have been employed, thus includ ing more and more dynamical correlation. With very large active spaces , nearly all the valence correlation can be retrieved. The effect of c ore correlation is discussed in a second series of calculations and fo und to be small. Final results are + 12.5 ppm cgs for the susceptibili ty and - 175 ppm for the magnetic shielding at the boron nucleus.