Znn3bq.jpeg
²é¿´: 1662  |  »Ø¸´: 7
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ronnie5031

Í­³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿ÇóÖú¹ØÓÚTDDFT¼ÆËãÐý¹â¶ÈµÄÎÊÌâ

´ó¼ÒºÃ£¬Ð¡µÜÏëÒª¼ÆËãÒ»¸ö·Ö×ÓµÄÐý¹â¶È£¬µ«ÊÇûÓнӴ¥¹ýÀàËÆµÄ¼ÆË㣬Çë¸ßÊÖÖ¸µã£¬¸ß˹˵Ã÷ÊéÉÏֻ˵Á˹ؼü×ÖOPTROT£¬µ«ÊǹØÓÚÔÚÌØ¶¨²¨³¤ÏµļÆËãÈçºÎʵÏÖ£¬»¹Óп¼ÂÇÈÝ»ýЧӦÊDZØÐëµÄÂð£¿ÁíÍâTDDFT/B3LYPÈçºÎʵÏÖ£¬×îºÃÄܸø¸öÀàËÆµÄÊäÈëÎļþѧϰһÏ£¬Ð¡µÜߵлÁË£¡

[ Last edited by ronnie5031 on 2011-1-11 at 18:49 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

ronnie5031

Í­³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by lsgan at 2011-01-14 15:17:19:
OptRot
Perform optical rotation calculation. Use CPHF=RdFreq to specify the desired frequencies.
ÈܼÁ×îºÃ¿¼ÂÇ£¬¹Ø¼ü¿´¼ÆËã½á¹ûÔõôÑù¡£
TDDFT/B3LYP
ËùÉæ¼°µÄ¹Ø¼ü´ÊÈ磺# td=(nstates=10) b3lyp/6-31 ...

·Ç³£¸Ðл£¬µ«ÊÇ»¹Óм¸µã²»Ã÷°×£¬¼ÓÈë¹Ø¼ü´ÊCPHF=RdFreqºóÖ¸¶¨µÄƵÂÊÊÇÔÚ·Ö×Ó×ø±êºóÃæÖ±½Ó¼ÓÂð£¿
td=(nstates=10) ÖÐnstates=10´ú±íʲô£¿
7Â¥2011-01-15 09:06:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

abbott

½ð³æ (ÖøÃûдÊÖ)


´í±ð×Ö Ì«¶à, Óа­ÓÚÀí½â
2Â¥2011-01-11 08:27:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ronnie5031

Í­³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by abbott at 2011-01-11 08:27:51:
´í±ð×Ö Ì«¶à, Óа­ÓÚÀí½â

²»ºÃÒâ˼£¬¸ÄÕýÁË
3Â¥2011-01-11 18:49:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ronnie5031

Í­³æ (СÓÐÃûÆø)


¾ÍûÈËËã¹ýÂ𣿣¿£¿
5Â¥2011-01-13 08:40:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] µç×ÓÐÅÏ¢270Çóµ÷¼Á +18 terminal469 2026-04-07 18/900 2026-04-12 16:23 by ajpv·çÀ×
[¿¼ÑÐ] 293Çóµ÷¼Á +11 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 11/550 2026-04-12 15:57 by LHGeng
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸²ÄÁÏ¿ÆÑ§Ó빤³Ì985£¬365·Ö£¬ +8 ²Ä»¯Àî¿É 2026-04-11 10/500 2026-04-12 08:42 by 852137818
[¿¼ÑÐ] 307Çóµ÷¼Á +10 tzq94092 2026-04-10 10/500 2026-04-12 08:18 by wise999
[¿¼ÑÐ] 269µç×ÓÐÅÏ¢Çóµ÷¼Á£¬¿Éתרҵ +11 ¶À×Ãwl 2026-04-06 11/550 2026-04-11 11:12 by ÄæË®³Ë·ç
[¿¼ÑÐ] 085500Çóµ÷¼Á²ÄÁÏ +10 Ò×11122 2026-04-09 10/500 2026-04-11 10:39 by maddjdld
[¿¼ÑÐ] ¼ª´ó¼ÆËã»ú¼¼Êõ331·Ö£¬Ó¢ÓïÁù¼¶£¬Çóµ÷¼Á +3 ·å·å021116 2026-04-09 3/150 2026-04-10 20:01 by chemisry
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬326ÉúÎïѧÇóÏà¹Ø×¨Òµµ÷¼Á +4 Áõīī 2026-04-09 4/200 2026-04-10 12:07 by pengliang8036
[¿¼ÑÐ] »úе»¹Óл¹ÓÐÃû¶îÂð£¿Ì«ÄÑÁË +6 ЦЦԬ 2026-04-10 6/300 2026-04-10 11:54 by ¸ßά´º
[¿¼ÑÐ] 085601³õÊÔ330·ÖÕÒµ÷¼Á +10 Á÷ÐÄÄ̻ưül 2026-04-09 10/500 2026-04-10 08:14 by Sammy2
[¿¼ÑÐ] ²ÄÁÏ307·ÖÇó´óÀÐ×éÊÕÁô +17 Hllºú 2026-04-07 17/850 2026-04-09 10:53 by liuhuiying09
[¿¼ÑÐ] 286Çóµ÷¼Á +19 Faune 2026-04-08 20/1000 2026-04-09 08:36 by ŶŶ123
[¿¼ÑÐ] 326·Ö£¬Ò»Ö¾Ô¸»¦9£¬ÇóÉúÎïѧµ÷¼Á +4 Áõīī 2026-04-05 4/200 2026-04-08 06:22 by lijunpoly
[¿¼ÑÐ] ÉúÎïÒ½Ò©µ÷¼Á£üSCIÖпÆÔºÈýÇøÒ»×÷+¶àÏî¿ÆÑгɹû +8 likangxing 2026-04-07 11/550 2026-04-08 00:02 by lys0704
[¿¼ÑÐ] µ÷¼ÁÇóÖú£¨ÉúÎïÓëÒ½Ò©£© +6 @6952 2026-04-06 6/300 2026-04-07 23:52 by lys0704
[¿¼ÑÐ] Çóµ÷¼Á +11 wwwwabcde 2026-04-07 11/550 2026-04-07 23:16 by JourneyLucky
[¿¼ÑÐ] 344Çóµ÷¼Á +11 κ×Óper 2026-04-07 11/550 2026-04-07 23:01 by JourneyLucky
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ó¢¶þÊý¶þÇóµ÷¼Á +4 À¶¼ãƬ 2026-04-06 4/200 2026-04-07 12:30 by dongzh2009
[¿¼ÑÐ] ÐŹ¤Ëù11408 340·Ö ±¾¿ÆÎ÷°²½»´ó×Ô¶¯»¯ +3 moontrek 2026-04-06 3/150 2026-04-07 09:56 by chongya
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +5 СÁõͬѧ߹߹ 2026-04-06 5/250 2026-04-06 18:34 by sherry_1901
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û