THE HARTREE-FOCK CALCULATION OF THE MAGNETIC-PROPERTIES OF MOLECULAR SOLUTES

In this paper we set the formal bases for the calculation of the magne tic susceptibility and of the nuclear magnetic shielding tensors for m olecular solutes described within the framework of the polarizable con tinuum model (PCM). The theory has been developed at self-consistent f ield (SCF) level and adapted to be used within the framework of some o f the computational procedures of larger use, i.e., the gauge invarian t atomic orbital method (GIAO) and the continuous set gauge transforma tion method (CSGT). The numerical results relative to the magnetizabil ities and chemical shielding of acetonitrile and nitrometane in variou s solvents computed with the PCM-CSGT method are also presented. (C) 1 998 American Institute of Physics. [S0021-9606(98)51331-1]