24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 1171  |  »Ø¸´: 8

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

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

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

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

xiaowu787

ľ³æ (ÕýʽдÊÖ)

ºóÀ´ÕÒÈËÓÃVASP³ÌÐòËãÁËһϣ¬ÔÚÄǸö²¨¶¯µã¸½½ü³ÌÐò´ÅÐԱ仯ºÜ´ó£¬²»ÖªµÀÊÇ·ñÓйØ

[ Last edited by xiaowu787 on 2011-1-15 at 14:12 ]
6Â¥2011-01-15 13:53:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by mchen10 at 2011-01-14 08:52:58:
I will suggest multi-referrence methods for your case

¸ßÊÖ°¡
Â¥Ö÷¿ÉÒÔ²ÎÕÕÇâ·Ö×Ó½âÀëµÄһЩÌÖÂÛ
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
7Â¥2011-01-15 17:46:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

coolrainbow

ľ³æ (ÖøÃûдÊÖ)

δÀ´¹ú¼Ò¶³Á¹

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Mo Mo¼¸ºõÊǸö6ÖØ¼üµÄ·Ö×Ó£¬Óõ¥×é̬Ëã·¨Ëã³öÀ´µÄÖµÊÇûÓÐÈκÎÒâÒåµÄ¡£²»ÐÅÄã¿ÉÒÔ¿´¿´·´¼ü¹ìµÀµÄ×ÔÈ»²¼¾ÖÊý£¬¿Ï¶¨>0.5.0ÓÐÈËËã¹ýWW£¬¼ü¼¶ÒѾ­´ïµ½5.19ÁË¡£Ìý4Â¥µÄ£¬ÖÁÉÙÓÃCASSCF»òCASPT2Ëã²ÅÐÐ

Äã˵µÄ´ÅÐÔµÄÎÊÌ⣬ÓÐÒ»ÖÖ½âÊÍÊÇÕâÑùµÄ£ºÒòΪMo Mo¼ü°üº¬4d-sigma£¬piºÍdelta ºÍ5s-sigma¼ü¡£ÔÚ¾àÀëÔö´óʱ£¬4dÐγɵÄdelta¼ü»á´¦ÓÚijÖÖ¡°»¯Ñ§¼ü¡±Óë¡°·´Ìú´ÅñîºÏ¡±µÄÖмä̬£¬ËùÒÔ»á³öÏÖÄÜÁ¿ºÍ´ÅÐÔ²¨¶¯¡£¿ÉÒԲο¼Ç°È˹ØÓÚCrCrºÍWWµÄ¼ÆËã
¼¼Êõ²©¿Í£ºhttp://hi.baidu.com/coolrainbow/blog
8Â¥2011-01-15 19:19:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaowu787

ľ³æ (ÕýʽдÊÖ)

лл¸÷λµÄÖ¸µ¼ÁË
9Â¥2011-01-18 20:05:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xiaowu787 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+20 ľˮ˼¶¹ 2026-08-25 23/1150 2026-08-26 06:35 by echo8914667
[¹«Åɳö¹ú] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.551.O.5.4,¿ÆÄ¿È«,¿ÉÙ¤¼± +3 PbwVEMK5haaE 2026-08-25 5/250 2026-08-26 05:09 by cNXvBfCpiZOM
[¿¼²©] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8.O.55.1.O.5.4,¿ÆÄ¿È«,¿É+¼± +3 Qj98d49dHFb9 2026-08-25 5/250 2026-08-26 04:57 by cNXvBfCpiZOM
[¿¼ÑÐ] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8.O.55.1.O.5.4,¿ÆÄ¿È«,¿É+¼± +3 7K1CJE38xLG4 2026-08-25 4/200 2026-08-26 02:04 by cNXvBfCpiZOM
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8O.55.1.O.5.4,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 7K1CJE38xLG4 2026-08-25 4/200 2026-08-26 02:04 by cNXvBfCpiZOM
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ÓÐûÓдóÉñ°ïÎÒ¿´¿´»ù½ð´úÂë 28+4 1234567wang 2026-08-24 10/500 2026-08-25 19:15 by lfy8008
[»ù½ðÉêÇë] ijЩ»ú¹¹£¬ÒÔЧÂʵÍΪÈÙ£¬ÒÔЧÂʵÍ×÷Ϊ´æÔڸР+9 yuleib84 2026-08-25 10/500 2026-08-25 17:14 by alexon
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +20 ÑòÑü°å 2026-08-21 23/1150 2026-08-25 16:34 by zsna
[»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] ÈËÆø²»ÐÐÁË +11 fansofjerry 2026-08-21 11/550 2026-08-25 11:04 by ¹Â¶ÀµÄÓ¢ÐÛ6
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +5 process2012 2026-08-23 7/350 2026-08-25 09:42 by huixian257
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +7 Ñ׻ƹóëÐ 2026-08-22 8/400 2026-08-25 08:48 by ZJTJZ
[»ù½ðÉêÇë] filecode£¬4¸öjtjcÁË +14 ziyangfang 2026-08-19 17/850 2026-08-24 18:37 by ¹þ¹þ¸ò£¿
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û