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慢三儿木虫 (小有名气)
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[求助]
【求助】NBO的Warning！！！
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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 NBO计算后输出文件有如下的WARNING，这表示什么意思呢？计算结果可取吗？ |
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sobereva
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2楼2011-10-27 12:09:34
慢三儿
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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. 最后一句说如果inversion的是高占据非简并轨道则可能是激发态？？ |
3楼2011-10-27 14:23:46
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4楼2011-11-21 10:50:24
