Three-Center One-Electron Molecular Integrals over Dirac Wave Functions for Solving the Molecular Matrix Dirac Equation

New Gaussian-transform formulas can be derived for special derivatives of Dirac wave function. Using the transform formulas, the title molecular integrals over Dirac wave functions can be derived. All molecular integral formulas can be derived for the first time. We should add the Dirac wave function to our basis set for solving the molecular matrix Dirac equation.

Keywords: Molecular Integrals, Molecular Dirac Equation, Relativistic Calculation, Dirac Wave Function, NMR Spectra.