24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 1173  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

xiaowu787

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿GaussɨÃè¶þ¾ÛÌåµÄÄÜÁ¿ÇúÏß¹ý³ÌÖÐÄÜÁ¿³öÏÖ²¨¶¯ ÒÑÓÐ5È˲ÎÓë

GaussɨÃè¶þ¾ÛÌåµÄÄÜÁ¿ÇúÏß¹ý³ÌÖÐÄÜÁ¿³öÏÖ²¨¶¯
ÈçÏÂͼ


ÊäÈëÎļþ,Çë¸ßÊÖ¿´Ò»ÏÂÊÇ·ñÓÐÎÊÌâ
CODE:
#T UMP4(maxcyc=300)/LANL2DZ Scan Guess=(Always,Mix) IOP(2/16=1) Test

Mo2->Mo+Mo PES Scan (UMP4)

0 1
Mo
Mo 1 R

R 1.0 50 0.1

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

xiaowu787

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by qzhaosdu at 2011-01-12 20:32:20:
Ó¦¸ÃÊÇ·½·¨»òÕß×ÔÐý¶àÖØ¶ÈµÄÎÊÌ⣬ÎÒÓÃRB3LYP×öÁËһϣ¬Ã»ÓÐÔÚÄÇÒ»¶Î³öÏÖÌøÔ¾¡£

b3lypÎÒÒ²ÊÔÁËÊÇûÓÐÎÊÌ⣬µ«ÊǼÆËãµÄ½âÀëÄÜÓëʵÑéÖµ²î±ð±È½Ï´ó£¬ÏëÓÃmp4»òqcisdËãһϿ´¿´ÄÜÁ¿£¬ÓÃmp4¾Í³öÕâ¸ö½á¹û£¬qcisd¼ü³¤³¬¹ý2.µã¶à¾ÍËã²»ÏÂÈ¥£¬²»ÖªÊ²Ã´Ô­Òò£¿»ù×éµÄÎÊÌâÂð£¿
3Â¥2011-01-12 20:44:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

qzhaosdu

½ð³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Ó¦¸ÃÊÇ·½·¨»òÕß×ÔÐý¶àÖØ¶ÈµÄÎÊÌ⣬ÎÒÓÃRB3LYP×öÁËһϣ¬Ã»ÓÐÔÚÄÇÒ»¶Î³öÏÖÌøÔ¾¡£
Anewday,anewhour,anewminute,anewpeople.
2Â¥2011-01-12 20:32:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qzhaosdu

½ð³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by xiaowu787 at 2011-01-12 20:44:23:


b3lypÎÒÒ²ÊÔÁËÊÇûÓÐÎÊÌ⣬µ«ÊǼÆËãµÄ½âÀëÄÜÓëʵÑéÖµ²î±ð±È½Ï´ó£¬ÏëÓÃmp4»òqcisdËãһϿ´¿´ÄÜÁ¿£¬ÓÃmp4¾Í³öÕâ¸ö½á¹û£¬qcisd¼ü³¤³¬¹ý2.µã¶à¾ÍËã²»ÏÂÈ¥£¬²»ÖªÊ²Ã´Ô­Òò£¿»ù×éµÄÎÊÌâÂð£¿

ÊÇ·ñºÍ×ÔÐý¶àÖØ¶ÁÓйأ¿MoÊÇD5S1£¬°´Àí˵2S+1ÊÇ3°É£¿
Anewday,anewhour,anewminute,anewpeople.
4Â¥2011-01-12 21:39:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mchen10

½ð³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
I will suggest multi-referrence methods for your case
¸üÍ´¿àµÄÊÇÃÎûÐÑ·ÒѾ­²»ÄÜ×ßÁË
5Â¥2011-01-14 08:52:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] Ôõô²é°¡ +4 huang1991js 2026-08-26 4/200 2026-08-26 11:26 by panjy.cn
[»ù½ðÉêÇë] ¹úºÏÀïÃæÄÜ¿´µ½ÁË +7 Ò»»³Ü°Çï 2026-08-26 7/350 2026-08-26 11:23 by zhaosm1982
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +6 process2012 2026-08-23 8/400 2026-08-26 11:03 by zjlp
[»ù½ðÉêÇë] ÏîÄ¿ÐÅÏ¢ºÍ¾­·ÑÐÅÏ¢ÔÚϵͳÀï¶¼¿ÉÒÔ¿´µ½ÁË +6 wittyboy 2026-08-26 14/700 2026-08-26 10:55 by wittyboy
[»ù½ðÉêÇë] ¹úºÏ¿É²éÁË +3 paperzjh 2026-08-26 3/150 2026-08-26 10:41 by LemmonTr
[»ù½ðÉêÇë] ½ñÌìÎñί»á¿ªÍêÁË£¬Ã÷Ìì³ö½á¹ûÂð +19 angus9576 2026-08-25 23/1150 2026-08-26 10:03 by zp519
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] Å£À´£¡Ã×À´£¡ÃæÀ´£¡ +8 beefly 2026-08-26 8/400 2026-08-26 08:37 by xuzhipiao
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +21 ÑòÑü°å 2026-08-21 24/1200 2026-08-26 07:20 by finnigan
[»ù½ðÉêÇë] ÔÚ¼á±ù»¹¸Ç×ű±º£µÄʱºò£¬ÎÒ¿´µ½ÁËÅ­·ÅµÄ÷»¨¡£ (½ð±Ò+10) +6 ziyangfang 2026-08-25 9/450 2026-08-25 20:26 by huagongfeihu
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 19/950 2026-08-25 17:57 by chick875
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 22/1100 2026-08-25 15:36 by ҽѧÀÏÄк¢
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +8 scalable 2026-08-24 8/400 2026-08-25 12:52 by jnhyjjm
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +9 ͼÀ²Í¼À² 2026-08-24 10/500 2026-08-25 11:59 by ÄϺ£Ð¡¸ç
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +13 ÇÒÌý»¢Ð¥ 2026-08-20 14/700 2026-08-25 09:10 by mrkang
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +25 yaoyewhu2008 2026-08-20 27/1350 2026-08-25 08:01 by Equinoxhua
[»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] »ù½ð°¡»ù½ð +4 longfie172 2026-08-20 4/200 2026-08-21 08:58 by mark mao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û