A combined SAMO-ZDO method for the evaluation of ionization potentials |
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| Authors: | Brian J. Duke Micheal P.S. Collins |
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| Affiliation: | Department of Chemistry, Bayero University, Kano, Nigeria;Department of Chemistry, University of Guelph, Guelph, Ontario, Canada |
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| Abstract: | A scheme for the ab initio calculation of vertical ionization potentials without the necessity to compute two-electron repulsion integrals is discussed. The method employs the simulated ab initio molecular orbital (SAMO) method to generate Koopman's theorem eigenvalues. These are then corrected for the change in relaxation and correlation effects due to ionization by a Green's function perturbation scheme, in which all necessary integrals are evaluated using the zero differential overlap (ZDO) approximations, in this case the complete neglect of differential overlap (CNDO) method. |
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