24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 2855  |  »Ø¸´: 6

cug_zhang

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] ¹ØÓÚ¼ÆËãµÃ³öµÄWBI¼ü¼¶½á¹ûµÄÒÉÎÊ ÒÑÓÐ1È˲ÎÓë

ÎÒÓÃGaussian¼ÆËãÍŴصÄWBI¼ü¼¶£¬µÃµ½ÕâÑùÒ»¸ö½á¹û£º
Wiberg bond index matrix in the NAO basis:                                    
   1. Si  0.0000  0.1499  0.1181  0.0865  0.7657  0.1671  0.1156  0.6096  0.0698
   2. Si  0.1499  0.0000  0.4733  0.4727  0.6447  0.1503  0.1504  0.1502  0.6456
   3. Si  0.1181  0.4733  0.0000  0.7183  0.0976  0.0861  0.9144  0.0983  0.6143
   4. Si  0.0865  0.4727  0.7183  0.0000  0.6155  0.1179  0.0993  0.9148  0.0976
   5. Si  0.7657  0.6447  0.0976  0.6155  0.0000  0.0699  0.1015  0.4912  0.0677
   6. Si  0.1671  0.1503  0.0861  0.1179  0.0699  0.0000  0.6100  0.1158  0.7666
   7. Si  0.1156  0.1504  0.9144  0.0993  0.1015  0.6100  0.0000  0.2551  0.4902
   8. Si  0.6096  0.1502  0.0983  0.9148  0.4912  0.1158  0.2551  0.0000  0.1019
   9. Si  0.0698  0.6456  0.6143  0.0976  0.0677  0.7666  0.4902  0.1019  0.0000
10. Rh  0.6085  0.0744  0.0971  0.0972  0.0908  0.6080  0.6311  0.6314  0.0908
11. Rh  0.6653  0.6938  0.1137  0.1137  0.1996  0.6647  0.0979  0.0977  0.2005

ÔÚÕâ¸ö½á¹ûÖÐÊDz»ÊÇÖ»´æÔÚSi-Si ¼ü¼¶£¬Si-RhÓëRh-Rh¼ü¼¶²»´æÔÚ£¿Èç¹û´æÔÚSi-RhÓëRh-Rh¼ü¼¶£¬ÄÇô¸ÃÈçºÎ¼ÆË㣿Èç¹ûÖ»´æÔÚSi-Si¼ü¼¶£¬ÄÇÊDz»ÊÇÒâζ×ÅÔÚ¸ÃÍÅ´ØÖÐÖ»ÓÐSi-Si¼üÆð×÷Óã¿
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

youyno

Òø³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
cug_zhang: ½ð±Ò+5 2014-04-20 22:09:13
gmy1990: ½ð±Ò+2 2014-04-20 23:19:08
´ó¸ç£¬ÄãÊDz»ÊÇ»¹ÓÐÒ»²¿·ÖûÌù³öÀ´°¡£¡Ó¦¸ÃÊÇÒ»¸ö11*11µÄ±í°¡£¡Öмä¶Ô½ÇÏßÒ»Ìõ0±íʾÊÇÿ¸öÔ­×ÓºÍËû±¾ÉíµÄ×÷Óõ±È»ÎªÁã°¡£¡ÏñµÚÒ»ÁÐ×óºóÒ»ÐÐÒ²¾ÍÊÇ1ºÅ¹èÔ­×ÓºË11ºÅµÄWBI¼ü¼¶´ïµ½ÁË0.6653£¬ÄãÔõô˵ûÓÐ×÷ÓÃÄØ£¿
ƽÉú¶àÄ¥í£¬Äжù×ÔºáÐУ¡
2Â¥2014-04-20 22:02:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cug_zhang

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by youyno at 2014-04-20 22:02:04
´ó¸ç£¬ÄãÊDz»ÊÇ»¹ÓÐÒ»²¿·ÖûÌù³öÀ´°¡£¡Ó¦¸ÃÊÇÒ»¸ö11*11µÄ±í°¡£¡Öмä¶Ô½ÇÏßÒ»Ìõ0±íʾÊÇÿ¸öÔ­×ÓºÍËû±¾ÉíµÄ×÷Óõ±È»ÎªÁã°¡£¡ÏñµÚÒ»ÁÐ×óºóÒ»ÐÐÒ²¾ÍÊÇ1ºÅ¹èÔ­×ÓºË11ºÅµÄWBI¼ü¼¶´ïµ½ÁË0.6653£¬ÄãÔõô˵ûÓÐ×÷ÓÃÄØ£¿

ллָ³öÎҵĴíÎó£¬ÎÒȷʵÉÙ¿´ÁËÁ½ÁÐÊý¾Ý£¬¹Ö²»µÃÎÒ¾õµÃÊý¾ÝÓÐÐ©Ææ¹Ö¡£
3Â¥2014-04-20 22:08:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

youyno

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by cug_zhang at 2014-04-20 22:08:55
ллָ³öÎҵĴíÎó£¬ÎÒȷʵÉÙ¿´ÁËÁ½ÁÐÊý¾Ý£¬¹Ö²»µÃÎÒ¾õµÃÊý¾ÝÓÐÐ©Ææ¹Ö¡£...

¼ÓÓÍ£¡ÈÏÕæÒ»µã¾ÍºÃÀ²£¡
ƽÉú¶àÄ¥í£¬Äжù×ÔºáÐУ¡
4Â¥2014-04-20 22:12:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ê®ÄêÄ¥Á·

ľ³æ (ÕýʽдÊÖ)

ÄãºÃ£¬ÎÒÄÜÎÊһϣ¬ÔÚgaussian¼ÆËãÖÐÈçºÎµÃµ½WBI¼ü¼¶£¬ÊÇÔÚÊäÈëÎļþÖÐÌí¼Ó¹Ø¼ü×ÖNBOÂð£¿
ʱ¿Ì±£³ÖÐéÐÄѧϰµÄ̬¶È
5Â¥2015-09-01 15:52:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cug_zhang

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by Ê®ÄêÄ¥Á· at 2015-09-01 15:52:23
ÄãºÃ£¬ÎÒÄÜÎÊһϣ¬ÔÚgaussian¼ÆËãÖÐÈçºÎµÃµ½WBI¼ü¼¶£¬ÊÇÔÚÊäÈëÎļþÖÐÌí¼Ó¹Ø¼ü×ÖNBOÂð£¿

ÊäÈëÎļþÇ°Ãæ£º
# rb3lyp/genecp geom=connectivity pop=(nboread,savenbo) scf=maxcycle=400

ÊäÈëÎļþ×îºó£º

$nbo bndidx $end
6Â¥2015-09-04 09:29:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ê®ÄêÄ¥Á·

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by cug_zhang at 2015-09-04 09:29:18
ÊäÈëÎļþÇ°Ãæ£º
# rb3lyp/genecp geom=connectivity pop=(nboread,savenbo) scf=maxcycle=400

ÊäÈëÎļþ×îºó£º

$nbo bndidx $end...

àÅ£¬ºÃµÄ£¬Ð»Ð»Äã¡£pop=(nboread,savenbo)ÊÇʲôÒâ˼£¬Ìí¼ÓNBO²»ÊÇÔÚÊäÈëÎļþµÄÇ°ÃæÌí¼Ópop=NBOÂð?Äܲ»Äܸø³öÒ»¸öÊäÈëÎļþµÄÀý×Ó£¬Ð»Ð»ÁË
ʱ¿Ì±£³ÖÐéÐÄѧϰµÄ̬¶È
7Â¥2015-09-05 09:32:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ cug_zhang µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ÈËÆø²»ÐÐÁË +11 fansofjerry 2026-08-21 11/550 2026-08-25 11:04 by ¹Â¶ÀµÄÓ¢ÐÛ6
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +19 ÑòÑü°å 2026-08-21 22/1100 2026-08-25 10:38 by popular289
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +5 process2012 2026-08-23 7/350 2026-08-25 09:42 by huixian257
[»ù½ðÉêÇë] ½ñÌì»ù½ð»á³ö½á¹ûÂð£¿20260819 +17 kkkl_v 2026-08-19 18/900 2026-08-25 09:41 by windflowerwy
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +25 yaoyewhu2008 2026-08-20 27/1350 2026-08-25 08:01 by Equinoxhua
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +5 chengyan1220 2026-08-23 5/250 2026-08-24 23:28 by ÎÒ4´ó°×²Ë
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +7 scalable 2026-08-24 7/350 2026-08-24 23:01 by anata1209
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +21 koalala 2026-08-24 24/1200 2026-08-24 19:25 by ¼ÒÓëÔ¶·½
[»ù½ðÉêÇë] filecode£¬4¸öjtjcÁË +14 ziyangfang 2026-08-19 17/850 2026-08-24 18:37 by ¹þ¹þ¸ò£¿
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 21/1050 2026-08-24 14:21 by refreshing11
[»ù½ðÉêÇë] ¹À¼ÆÊÇÖÜËÄ +4 archvillain 2026-08-18 4/200 2026-08-24 13:53 by zzuzxg
[»ù½ðÉêÇë] ÅóÓÑȦ¿´µ½µÄ +7 wangzilk 2026-08-18 9/450 2026-08-24 10:50 by cmrandy
[»ù½ðÉêÇë] ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡ +13 ´óƼ1987 2026-08-20 16/800 2026-08-24 10:23 by ̫ɵÁË
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] ¿´À´½ñÌì²»»á·Å°ñÁË£¿ +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
[»ù½ðÉêÇë] ÖØÒªÏûÏ¢£¬ÖÐÎçϵͳÔÚά»¤ +11 yuleib84 2026-08-18 12/600 2026-08-20 11:09 by xskun
[»ù½ðÉêÇë] Ã÷Ìì·Å°ñ£¿ +5 Shxjjxjkx 2026-08-18 5/250 2026-08-18 18:14 by -´ó´ó´ó´ó´ó-
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û