Comparison of the performance of various gradient‐corrected exchange and correlation functionals in density functional theory: Case studies of CO and N 2 O molecules
An investigation of the influence of various gradient‐corrected exchange and correlation functionals on the bond lengths and dipole moments of CO and N 2 O has been carried out using density functional theory. It is shown that whereas some functionals are found to be more sensitive to the basis set...
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| Veröffentlicht in: | International journal of quantum chemistry 1995-12, Vol.56 (6), p.753-762 |
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| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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