Multiple scattering mass operator method for molecular orbital calculations |
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| Authors: | A. C. Pav to,M. Braga,A. Fazzio,J. R. Leite |
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| Affiliation: | A. C. Pavãto,M. Braga,A. Fazzio,J. R. Leite |
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| Abstract: | An exchange-correlation potential model to be used in connection with the multiple scattering method is presented. Retaining the main advantages of the multiple scattering method with the Xα potential, particularly its low computational requirements, this new formalism does not require any adjustable parameter. Test calculations on the NiF64? system are reported and compared with experimental and ab initio results. |
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