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1.ÈçºÎµÃµ½»ùÓÚcanonical molecular orbital µÄNICS¹±Ï×£¿
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[ Last edited by wanguangli on 2010-11-4 at 12:03 ]
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wanguangli

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luoqiquan(½ð±Ò+5):thank you very much 2010-11-05 16:02:44
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2.ĬÈÏÇé¿öÏ£¬ÐéÔ­×ÓÔÚ¹²éî»·µÄÖÐÐÄ£»
3.Put a molecule in the XY plane, then the magnetic field is along Z direction.  the ZZ tensor in the output is what you need.

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