24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 3661  |  »Ø¸´: 6
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

253513140

Òø³æ (ÕýʽдÊÖ)

[ÇóÖú] ¸ß˹ÓÅ»¯²»ÊÕÁ² ÄÜÁ¿ÓÐÕðµ´£¬Çë´ó¼Ò°ïæ¿´¿´¡£

¸ß˹ÓÅ»¯²»ÊÕÁ² ÄÜÁ¿ÓÐÕðµ´£¬Çë´ó¼Ò°ïæ¿´¿´¡£
#p opt=(maxstep=10) ub3lyp/6-31g(d) geom=connectivity integral=ultrafi
ne scf=(conver=5)

¸ß˹ÓÅ»¯²»ÊÕÁ² ÄÜÁ¿ÓÐÕðµ´£¬Çë´ó¼Ò°ïæ¿´¿´¡£
123.png
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

253513140

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by ǹÏÂÓλê at 2015-12-07 09:49:01
¼Óscf=xqcÊÔÊÔ¿´

ºÃµÄ£¬Ð»Ð»£¬ÎÒÊÔÊÔ¿´
3Â¥2015-12-07 10:42:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 7 ¸ö»Ø´ð

³ÁĬÑÔ»Û

ľ³æ (СÓÐÃûÆø)

ÄúºÃ£¬ÇëÎÊÄúÕâÕÅͼÊÇÔõô×ö³öÀ´µÄ£¿Ð»Ð»
ÉÙ˵»°£¬¶à×öÊÂ
4Â¥2015-12-14 10:45:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

youyno

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by ³ÁĬÑÔ»Û at 2015-12-14 10:45:28
ÄúºÃ£¬ÇëÎÊÄúÕâÕÅͼÊÇÔõô×ö³öÀ´µÄ£¿Ð»Ð»

Óøß˹view´ò¿ªlog»òÕßoutÎļþʱ£¬ÔÚ¶Ô»°¿òµ×²¿ÓÐÒ»¸öRead Intermediate Geometries£¬¹´Ñ¡ÉÏÔÙ´ò¿ª¾Í»áÔÚResultÄÚ¿´µ½OptimizationÒѾ­¿ÉÓÃÁË¡£
ƽÉú¶àÄ¥í£¬Äжù×ÔºáÐУ¡
5Â¥2015-12-14 11:21:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³ÁĬÑÔ»Û

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
5Â¥: Originally posted by youyno at 2015-12-14 11:21:28
Óøß˹view´ò¿ªlog»òÕßoutÎļþʱ£¬ÔÚ¶Ô»°¿òµ×²¿ÓÐÒ»¸öRead Intermediate Geometries£¬¹´Ñ¡ÉÏÔÙ´ò¿ª¾Í»áÔÚResultÄÚ¿´µ½OptimizationÒѾ­¿ÉÓÃÁË¡£...

лл´óÉñ
ÉÙ˵»°£¬¶à×öÊÂ
6Â¥2015-12-14 14:07:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[½Ìʦ֮¼Ò] µ¼Ê¦Í²ۣºÎÒÔõô̯ÉÏÁËÕâô¸ö¼«Æ·Ñо¿Éú£¡ +3 ËÕ¶«ÆÂ¶þÊÀ 2026-08-23 3/150 2026-08-25 10:35 by shisan1313
[»ù½ðÉêÇë] ½ñÌì»ù½ð»á³ö½á¹ûÂð£¿20260819 +17 kkkl_v 2026-08-19 18/900 2026-08-25 09:41 by windflowerwy
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +13 ÇÒÌý»¢Ð¥ 2026-08-20 14/700 2026-08-25 09:10 by mrkang
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +7 Ñ׻ƹóëÐ 2026-08-22 8/400 2026-08-25 08:48 by ZJTJZ
[»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] ÈËÆø²»ÐÐÁË +10 fansofjerry 2026-08-21 10/500 2026-08-24 21:03 by zhanghaozhu
[»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] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 17/850 2026-08-24 10:20 by echo8914667
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»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] 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