Semiempirical evaluation of post-Hartree-Fock diagonal-Born-Oppenheimer corrections for organic molecules |
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| Authors: | Mohallem José R |
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| Institution: | Laboratório de Atomos e Moléculas Especiais, Departamento de Física, ICEx, Universidade Federal de Minas Gerais, PO Box 702, 30123-970 Belo Horizonte, Minas Gerais, Brazil. rachid@fisica.ufmg.br |
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| Abstract: | Recent post-Hartree-Fock calculations of the diagonal-Born-Oppenheimer correction empirically show that it behaves quite similar to atomic nuclear mass corrections. An almost constant contribution per electron is identified, which converges with system size for specific series of organic molecules. This feature permits pocket-calculator evaluation of the corrections within thermochemical accuracy (10(-1) mhartree or kcal/mol). |
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