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12Â¥2009-05-04 11:57:33
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14Â¥2009-05-06 16:37:15
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erylingjet(½ð±Ò+8,VIP+0):¸Ðл½»Á÷ 5-8 19:33
ÎÒ2ÄêǰÓùýGaussian£¬ÏÖÔÚûÓÐÓÃËüÁË¡£´Å¾ØµÄÀ´Ô´¾ÍÊÇ×ÔÐýÏòÉÏÓë×ÔÐýÏòϵĵç×ÓÊý²»µÈ£¬ÔÚÊä³öÎļþÖÐÕÒµ½Mulliken atomic spin densities£¬ÓÉÕâÀïµÄÖµ¿ÉÒԵõ½´Å¾Ø¡£
15Â¥2009-05-08 17:12:00
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winter617

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Originally posted by quantum999 at 2009-05-01 10:57:36:
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Originally posted by stractor at 2009-05-08 17:12:00:
ÎÒ2ÄêǰÓùýGaussian£¬ÏÖÔÚûÓÐÓÃËüÁË¡£´Å¾ØµÄÀ´Ô´¾ÍÊÇ×ÔÐýÏòÉÏÓë×ÔÐýÏòϵĵç×ÓÊý²»µÈ£¬ÔÚÊä³öÎļþÖÐÕÒµ½Mulliken atomic spin densities£¬ÓÉÕâÀïµÄÖµ¿ÉÒԵõ½´Å¾Ø¡£

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17Â¥2010-12-06 14:35:14
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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Do spin unrestricted (or restricted open-shell) calculations (e.g.UB3LYP/6-311+G*) to get spin moments for each orbital printed. Be careful about spin-multiplicity though. Use pop=full or pop=regular in the route card for population analysis as well. Spin moments will be printed below ¡° Gross population analysis¡± section. You can calculate total magnetic moment from that.

http://www.ccl.net/chemistry/res ... .002-dir/index.html
18Â¥2010-12-06 15:54:30
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Originally posted by ¶¬ÌìÀïµÄ½¾Ñô at 2010-12-06 15:54:30:
Do spin unrestricted (or restricted open-shell) calculations (e.g.UB3LYP/6-311+G*) to get spin moments for each orbital printed. Be careful about spin-multiplicity though. Use pop=full or pop=regul ...

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