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[ÇóÖú] ¡¾ÇóÖú¡¿NBOµÄWarning£¡£¡£¡

WARNING:  1 low occupancy (<1.9990e) core orbital  found on  C    1
           1 low occupancy (<1.9990e) core orbital  found on  C    2
           1 low occupancy (<1.9990e) core orbital  found on  C    3
           1 low occupancy (<1.9990e) core orbital  found on  C    4
           1 low occupancy (<1.9990e) core orbital  found on  C    5
           1 low occupancy (<1.9990e) core orbital  found on  C    6
           2 low occupancy (<1.9990e) core orbitals found on  K   12

WARNING:  Population inversion found on atom  C    1
           Population inversion found on atom  C    2
           Population inversion found on atom  C    3
           Population inversion found on atom  C    4
           Population inversion found on atom  C    5
           Population inversion found on atom  C    6
           Population inversion found on atom Cl    7
           Population inversion found on atom Cl    8
           Population inversion found on atom  O    9
           Population inversion found on atom  C   10
           Population inversion found on atom  O   11
           Population inversion found on atom  K   12
           Population inversion found on atom  O   13
           Population inversion found on atom  H   14
           Population inversion found on atom  H   15
           Population inversion found on atom  H   16
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4Â¥2011-11-21 10:50:24
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zhou2009(½ð±Ò+1): 2011-11-11 18:28:56
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2Â¥2011-10-27 12:09:34
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I often see a warning message about "population inversion" after NPA analysis. Should I be worried?
Probably not. The "inversion" (occupancy ordering inconsistent with energy ordering) probably occurs for Rydberg-type orbitals of very low occupancy or near-degeneracy in occupancy or energy, so that no significant physical effects are indicated. The contrary case of an "inversion" involving high-occupancy, non-degenerate orbitals indicates an excited state.
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3Â¥2011-10-27 14:23:46
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