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An analytical algorithm for the evaluation of two-electron integrals in diatomics: A test calculation with an elliptical basis set |
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| Authors: | Dhiman Sinha Rama Basu |
| Institution: | (1) Department of Pure Chemistry, University College of Science, 700 009 Calcutta, India |
| Abstract: | A purely analytical method designed to compute the two-electron integrals that appear in anab-initio calculation of the electronic structures of diatomic molecules using elliptical basis set is presented. Test calculations are successfully carried out on LiH molecule. |
| Keywords: | Ab-initio calculation elliptical orbitals two-centre two-electron integrals charge distribution function exponential integral double precision arithmetic |
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