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Originally posted by viger87 at 2010-1-19 13:40:


»¹ÒªWiberg bond index µÄ»°£¬ÓÃpop=NBOREAD¹Ø¼ü´Ê£¬²¢ÔÚ·Ö×Ó˵Ã÷Ðкó¼ÓÈ룺$NBO BNDIDX $END

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kongtingyue(½ð±Ò+2,VIP+0):·Ç³£¸Ðл 1-19 09:39
yjcmwgk(½ð±Ò+3): 1-23 11:12
NBORead  ½øÐÐÍêÈ«µÄ NBO·ÖÎö£¬Ê¹ÓôÓÊäÈë¶ÁÈëµÄÊý¾Ý¿ØÖÆ·ÖÎö¼ÆËã¡£SaveNBOs  °Ñ×ÔÈ»¼ü¹ìµÀ±£´æÔÚ checkpoint ÎļþÖÐ(ÒÔºóÓÃÓÚ¿ÉÊÓ»¯³ÌÐòʾ)¡£
SaveNLMOs  °Ñ×ÔÈ»¾ÖÓò»¯·Ö×Ó¹ìµÀ±£´æÔÚ checkpoint ÎļþÖÐ(ÒÔºóÓÃÓÚ¿ÉÊÓ»¯³ÌÐòÏÔʾ)¡£
SaveMixed  °ÑÕ¼¾Ý¹ìµÀµÄNBOºÍ·ÇÕ¼¾Ý¹ìµÀµÄNLMO±£´æÔÚcheckpointÎļþÖÐ(ÒÔºóÓÃÓÚ¿ÉÊÓ»¯³ÌÐòÏÔʾ)¡£

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# B3LYP/6-31G(d,p) Pop=NBORead  

Example of NBO bond orders

0  1
C     0.000000    0.665676    0.000000
H     0.919278    1.237739    0.000000
H    -0.919239    1.237787    0.000000
C     0.000000   -0.665676    0.000000
H    -0.919278   -1.237739    0.000000
H     0.919239   -1.237787    0.000000

$nbo bndidx $end
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kongtingyue

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ÒýÓûØÌû:
Originally posted by viger87 at 2010-1-19 01:00:
NBORead  ½øÐÐÍêÈ«µÄ NBO·ÖÎö£¬Ê¹ÓôÓÊäÈë¶ÁÈëµÄÊý¾Ý¿ØÖÆ·ÖÎö¼ÆËã¡£SaveNBOs  °Ñ×ÔÈ»¼ü¹ìµÀ±£´æÔÚ checkpoint ÎļþÖÐ(ÒÔºóÓÃÓÚ¿ÉÊÓ»¯³ÌÐòʾ)¡£
SaveNLMOs  °Ñ×ÔÈ»¾ÖÓò»¯·Ö×Ó¹ìµÀ±£´æÔÚ checkpoint ÎļþÖÐ(ÒÔºóÓà ...

ÎÒÔÚ¼ÆËãÝÁ°·Ê£¬ÊäÈëÎļþÖйؼü´ÊдÁËPOP=(REG NBOREAD),ΪºÎÊä³öÎļþÖÐÖ»ÓÐMULIKKEN Ô­×ÓµçºÉºÍAPTµçºÉ£¬¶øÃ»ÓÐNBOµçºÉ£¿¶øÇÒÊä³öÖÐÒ²ÕÒ²»¼ûWIBERG£¿
4Â¥2010-01-19 09:44:58
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viger87

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
yjcmwgk(½ð±Ò+2): 1-23 11:13
ÒýÓûØÌû:
Originally posted by kongtingyue at 2010-1-19 09:44:

ÎÒÔÚ¼ÆËãÝÁ°·Ê£¬ÊäÈëÎļþÖйؼü´ÊдÁËPOP=(REG NBOREAD),ΪºÎÊä³öÎļþÖÐÖ»ÓÐMULIKKEN Ô­×ÓµçºÉºÍAPTµçºÉ£¬¶øÃ»ÓÐNBOµçºÉ£¿¶øÇÒÊä³öÖÐÒ²ÕÒ²»¼ûWIBERG£¿

»¹ÒªWiberg bond index µÄ»°£¬ÓÃpop=NBOREAD¹Ø¼ü´Ê£¬²¢ÔÚ·Ö×Ó˵Ã÷Ðкó¼ÓÈ룺$NBO BNDIDX $END
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