²é¿´: 760  |  »Ø¸´: 5

jwell

½ð³æ (СÓÐÃûÆø)


[½»Á÷] ¹ØÓÚscanɨÃ輤·¢Ì¬µÄÎÊÌâ

# RCIS(NStates=10)/6-311G Scan
H2 Excited States

0,1
H1
H2 H1 r

r 0.6 60 0.01
ÈçÉÏÀý¡£ÔÚÍøÉÏºÜ¶à»Ø´ðÖÐÎÒÀí½âµÄÒâ˼ÊÇÄܹ»É¨ÃèËã³öÀ´µÄËĸö¼¤·¢Ì¬£¨Á½¸öµ¥ÖØÌ¬ºÍÁ½¸öÈýÖØÌ¬£©¡£µ«ÎÒËãµÄ½á¹ûֻɨÃèÁËÒ»¸ö̬¡£
ÎÊһϣºÊÇÎÒµÄÀí½â´íÁË£¬»¹ÊÇÎÒËã´íÁË¡£
лл£¡   ¸ÕѧËãÕâ¸ö£¬Ï£Íû¶àÖ¸½Ì¡£
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

ÎÒµÄÊÕ²Ø ÆøÌ¬·Ö×Ó»¯Ñ§¶¯Á¦Ñ§

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

jwell

½ð³æ (СÓÐÃûÆø)


ËäÈ»ÎʵÄÄÚÈÝÀÏÁ˵㣬µ«´ó¼Ò²»Òª²»Àí°¡¡£¿ÉÁ¯ÎÒÊÇÐÂÊÖ£¬¶àÉÙ˵һ¾ä°¡£¡Ò²ÐíÄãµÄÒ»¾ä»°¾ÍÄÜÕü¾ÈÎÒÒ»ÖܵÄʱ¼ä¡£°ÝÍÐÁË¡£ ÔٴθÐл£¡
2Â¥2012-05-05 22:06:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Æ®ÒÝ110

ľ³æ (ÕýʽдÊÖ)


¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
jwell: ½ð±Ò+5 2012-05-23 20:28:57
Ê×ÏÈÄãÓõÄÊǸÕÐÔµÄɨÃèscan£¬Ò»°ãСµÄ·Ö×Óʽ»á¿¼ÂÇʹÓÃÈáÐÔµÄÊÆÄÜÃæÉ¨Ãèopt=modredundant,Æä´ÎÄãÔÚÊäÈëµÄÖ¸Áî# RCIS(NStates=10)/6-311G Scan£¬0,1
ÔÚscanʱĬÈϵÄΪS1£¬¼´nroot=1£¬ÈçÊÇɨÃèS2̬£¬Ó¦Îª
# RCIS(NStates=10£¬nroot=2)/6-311G Scan£¬ÈôΪÈýÖØÌ¬×ÔÐý¶È¸ÄΪ0,3¼´¿É¡£¡£¡£
×£ÄãºÃÔË£¡
5Â¥2012-05-07 13:45:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
2012-05-05 22:24   »Ø¸´  
2012-05-05 22:28   »Ø¸´  
2012-05-07 14:04   »Ø¸´  
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ jwell µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 302Çóµ÷¼Á +3 С¼Öͬѧ123 2026-03-15 5/250 2026-03-16 20:39 by zhq0425
[¿¼ÑÐ] 333Çóµ÷¼Á +3 ÎÄ˼¿Í 2026-03-16 7/350 2026-03-16 18:21 by ÎÄ˼¿Í
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +5 Liwangman 2026-03-15 5/250 2026-03-16 17:10 by ÎҵĴ¬Îҵĺ£
[¿¼ÑÐ] 321Çóµ÷¼Á +5 ´óÃ×·¹£¡ 2026-03-15 5/250 2026-03-16 16:33 by houyaoxu
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +3 heming3743 2026-03-16 3/150 2026-03-16 15:05 by peike
[˶²©¼ÒÔ°] ÉîÛÚ´óѧ˶ʿÕÐÉú£¨2026Ç´«¸ÐÆ÷·½Ïò£¬½ö¼ȡµÚÒ»Ö¾Ô¸£© +4 xujiaoszu 2026-03-11 8/400 2026-03-16 09:45 by xujiaoszu
[¿¼ÑÐ] 297Ò»Ö¾Ô¸ÉϽ»085600Çóµ÷¼Á +5 Ö¸¼â°ËǧÀï 2026-03-14 5/250 2026-03-14 17:26 by a²»Ò×
[¿¼ÑÐ] ѧ˶285Çóµ÷¼Á +13 Wisjxn 2026-03-12 46/2300 2026-03-14 10:33 by JourneyLucky
[¿¼ÑÐ] 0856²ÄÁÏÓ뻯¹¤309·ÖÇóµ÷¼Á +6 ZyZy¡­¡­ 2026-03-10 6/300 2026-03-14 00:38 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏ371Çóµ÷¼Á +9 öùÓã? 2026-03-11 11/550 2026-03-13 22:53 by JourneyLucky
[¿¼ÑÐ] ¹¤¿Æ£¬Çóµ÷¼Á +3 ÎÒ887 2026-03-11 3/150 2026-03-13 21:39 by JourneyLucky
[¿¼ÑÐ] 333Çóµ÷¼Á +3 ÇòÇò¹ÅÁ¦ 2026-03-11 3/150 2026-03-13 21:27 by JourneyLucky
[¿¼ÑÐ] ²ÄÁϹ¤³Ìµ÷¼Á +4 ßäßä¿Õ¿Õ 2026-03-11 4/200 2026-03-13 19:57 by JourneyLucky
[¿¼ÑÐ] 293Çóµ÷¼Á +3 ÊÀ½çÊ׸» 2026-03-11 3/150 2026-03-13 16:27 by JourneyLucky
[¿¼ÑÐ] ÇóbÇøÑ§Ð£µ÷¼Á +3 ÖÜ56 2026-03-11 3/150 2026-03-13 16:20 by JourneyLucky
[¿¼ÑÐ] һ־Ըɽ´ó07»¯Ñ§ 332·Ö ËÄÁù¼¶Òѹý ±¾¿ÆÉ½¶«Ë«·Ç Çóµ÷¼Á£¡ +3 ²»ÏëÀíÄã 2026-03-12 3/150 2026-03-13 14:18 by JourneyLucky
[¿¼ÑÐ] 0856»¯¹¤Ô­Àí +6 z2839474511 2026-03-10 6/300 2026-03-13 10:41 by houyaoxu
[¿¼²©] ¶Á²©ÉêÇë +5 ¸Ðdd 2026-03-10 7/350 2026-03-11 17:02 by QGZDSYS
[¿¼ÑÐ] ´óÁ¬´óѧ»¯Ñ§×¨ÒµÑо¿Éúµ÷¼Á +3 ç÷¾Ã. 2026-03-10 8/400 2026-03-11 10:02 by ç÷¾Ã.
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û