Abstract
On the basis of the four-current density functional formalism, a method to calculate chemical shifts is developed, allowing the use of Xα wavefunctions in computations of magnetic properties of molecules. First results of calculated nuclear magnetic shielding constants and diamagnetic susceptibilities in small molecules using a LCAO Xα scheme within a minimal basis set are presented and compared with values obtained by CHF, UCHF, and FPT methods and with experiment. The CHF results show better agreement with experiment than our calculations, but our results are of the quality of UCHF data.
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