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ÔÚ¼ÆËãNBOʱ£¬Í¬Ò»¸öÊäÈë½á¹¹£¬ÓÃСµÄ»ù×éËãûÎÊÌ⣬¸Ä³É´óµÄ»ù×éÖ®ºó¼ÆËãNBOµÄʱºòÊä³öÎļþÖо¯¸æ£º WARNING: 1 low occupancy (<1.9990e) core orbital found on C 50 1 low occupancy (<1.9990e) core orbital found on C 51 1 low occupancy (<1.9990e) core orbital found on C 54 1 low occupancy (<1.9990e) core orbital found on C 57 WARNING: Population inversion found on atom O 1 Population inversion found on atom O 2 Population inversion found on atom O 3 Population inversion found on atom O 4 Population inversion found on atom O 5 Population inversion found on atom O 6 Population inversion found on atom O 8 È»ºó¾ÍûÓÐÈ»ºóÁË¡£¡£Ã»ÓÐDonor NBO (i) Acceptor NBO (j) ÄDz¿·ÖÁË£¬ÕâÊÇʲôÔÒò£¿ÇóÖ¸µ¼£¡ ÊäÈëÎļþ£º %mem=12GB %nprocshared=4 %chk=\NBO222.chk #6-311+g(d,p) m062x pop=nboread structure 0 1 O 0.46554900 -2.26311600 1.14531900 O -0.08446700 -2.94697200 -0.82428500 O -0.41942000 1.93710600 -2.62250800 O 0.34933900 2.55473300 -0.70307400 O -3.05918900 -3.48606000 0.03092800 O -4.84957500 -2.49305800 0.7434 ¡£¡£ $NBO PLOT $END |
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gkf¸ß: ½ð±Ò+3 2014-03-05 15:47:13
cpylovelove: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2014-03-05 19:32:53
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gkf¸ß: ½ð±Ò+3 2014-03-05 15:47:13
cpylovelove: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2014-03-05 19:32:53
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²»ÖªµÀÄã×îºóÊÇÕý³£ÅÜÍêÁË»¹ÊdzöÏÖl607´íÎó£¿ Õý³£ÅÜÍêµÄÇé¿öÏÂÒýÓÃÂÛ̳ÀÏÌûºÍ¸ß˹NBOµÄ½âÊÍ£º http://muchong.com/html/201306/6005253.html Such warnings can usually be ignored. > WARNING: 1 low occupancy (<1.9990e) core orbital found on P 3 > 1 low occupancy (<1.9990e) core orbital found on C 5 In the first case NBO has calculated a couple core orbitals with occupancies slightly lower than threshold. The occupancies reflect delocalizing interactions of the two core orbitals with nearby acceptor functions. But the strengths of these interactions are likely so weak that they can be neglected. Examine the perturbative analysis for interactions involving the two orbitals in question. You'll probably find that the interactions are weaker than a kcal/mol or two and can thus be ignored when developing a qualitative description of the calculated wavefunction. > WARNING: Population inversion found on atom P 3 > Population inversion found on atom O 4 > Population inversion found on atom C 5 > Population inversion found on atom C 6 > Population inversion found on atom C 7 > Population inversion found on atom C 8 > Population inversion found on atom C 9 > Population inversion found on atom C10 > Population inversion found on atom O11 > Population inversion found on atom S13 In the second case NBO has encountered a high energy NAO that has an occupancy somewhat greater than a lower energy NAO. This is a fairly common occurence for extended basis sets for which there are a considerable number of Rydberg orbitals identified by NAO. Examine the output for P3, for example. You might find a 6s NAO with slightly higher occupancy than the 5s, or something similar. However, the occupancies of these orbitals are probably small enough that they can neglected anyway. Eric Glendening ³öÏÖ´íÎóµÄÇé¿öËÆºõ¸ú»ù×éÓйأ¬ÕâÆªÌû×ӵķ½·¨¿ÉÒÔÒ»ÊÔ£¬µ«²»Ò»¶¨Äܽâ¾ö http://muchong.com/html/201105/3251569.html |
2Â¥2014-03-05 09:13:47
cpylovelove
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3Â¥2014-03-05 19:35:51














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