Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.271, 79-90, 1995
Ab-Initio Computation of the Spin Population of Substituted Alpha-Nitronyl Nitroxide Radicals
The ability of various ab initio methods (UHF, ROHF, MCSCF, MP2, CISD, CCD) to reproduce the experimental information on the spin distribution over various substituted a-nitronyl nitroxide radicals was tested using various basis sets which range from single zeta to near Hartree-Fock limit quality.
Keywords:ATOMS