Semiempirical evaluation of post-Hartree-Fock diagonal-Born-Oppenheimer corrections for organic molecules
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....
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| Veröffentlicht in: | The Journal of chemical physics 2008-04, Vol.128 (14), p.144113-144113-4 |
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| Sprache: | eng |
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| container_end_page | 144113-4 |
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| container_issue | 14 |
| container_start_page | 144113 |
| container_title | The Journal of chemical physics |
| container_volume | 128 |
| creator | Mohallem, José R. |
| description | 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). |
| doi_str_mv | 10.1063/1.2902286 |
| format | Article |
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10
−
1
mhartree
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10
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10
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| ispartof | The Journal of chemical physics, 2008-04, Vol.128 (14), p.144113-144113-4 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_69106230 |
| source | AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| title | Semiempirical evaluation of post-Hartree-Fock diagonal-Born-Oppenheimer corrections for organic molecules |
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