| ²é¿´: 452 | »Ø¸´: 0 | |||
[½»Á÷]
¡¾ÇóÖú¡¿ïçϵ½ðÊôÁùÅäλ»¯ºÏÎïµÄÓÅ»¯±¨´í
|
|
ÓÅ»¯ïçϵ½ðÊôTbÁùÅäλ»¯ºÏÎÓÃopt b3lyp/gen pseudo=read scf=xqc£¬TbÓÃmwb28,ÅäºÏÎïÓÃ3-21g,ÓÅ»¯²»ÊÕÁ²£¬¸½Éϱ¨´íÐÅÏ¢£¬Çë´ó¼Ò°ï濴һϣ¡¾À½áÁ˺ܾÃ... LinEq1: Iter= 44 NonCon= 1 RMS=1.17D-10 Max=5.20D-09 LinEq1: Iter= 45 NonCon= 1 RMS=7.61D-11 Max=4.28D-09 LinEq1: Iter= 46 NonCon= 1 RMS=6.94D-11 Max=4.96D-09 LinEq1: Iter= 47 NonCon= 0 RMS=3.40D-11 Max=1.47D-09 Linear equations converged to 1.741D-10 1.741D-09 after 47 iterations. Search did not lower the energy significantly. No lower point found -- try reversing direction. Search did not lower the energy significantly. No lower point found -- switch to scaled steepest descent. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.000 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.025 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.050 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.075 failed. Search did not lower the energy significantly. No lower point found -- switch to steepest descent. Search did not lower the energy significantly. Search did not lower the energy significantly. Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in /g09/l508.exe at Thu Dec 23 14:49:50 2010. |
» ²ÂÄãϲ»¶
¹ú¼Ò¼¶È˲ſÎÌâ×éÕÐÊÕ2026Ä껯ѧ£¬²ÄÁÏ»¯¹¤ µ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò¼¶È˲ÅÍÅÌå¿ÎÌâ×éÕÐÊÕ2026½ì»¯Ñ§Ààѧ˶£¬×¨Ë¶¡£
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ52È˻ظ´
¹ú¼Ò¼¶È˲ſÎÌâ×éÕÐÊÕ2026Ä껯ѧ£¬²ÄÁÏ»¯¹¤ µ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò¼¶È˲ſÎÌâ×éÕÐÊÕ2026Ä껯ѧ£¬²ÄÁÏ»¯¹¤ µ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
ºÓÄÏÀí¹¤´óѧÕÐÊÕ²ÄÁÏ£¬»¯¹¤£¬»¯Ñ§µ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò¼¶È˲ſÎÌâ×éÕÐÊÕ2026Ä껯ѧ£¬²ÄÁÏ»¯¹¤ µ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò¼¶È˲ÅÍÅÌå¿ÎÌâ×éÕÐÊÕ2026½ì»¯Ñ§Ààѧ˶£¬×¨Ë¶¡£
ÒѾÓÐ1È˻ظ´
ºÓÄÏÀí¹¤´óѧÂÌÉ«´ß»¯¿ÎÌâ×éÕÐÊÕ²ÄÁÏ£¬»¯¹¤£¬»¯Ñ§µÈ·½ÏòÑо¿Éú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò¼¶È˲ſÎÌâ×éÕÐÑо¿Éú £¨´ß»¯·½Ïò£©µ÷¼Á
ÒѾÓÐ13È˻ظ´
[Ìì½ò]ÖйúÃñº½´óѧ ÕÐÊÕ²ÄÁÏÀàÑо¿Éú
ÒѾÓÐ0È˻ظ´
» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:
ÆëÆë¹þ¶û´óѧ²ÄÁÏ¿ÆÑ§Ó빤³ÌѧԺ ³ÏÕе÷¼ÁÉú
+1/978
2026ÄêÖÐÄÏÃñ×å´óѧ»¯Ñ§Óë²ÄÁÏ¿ÆÑ§Ñ§Ôºµ÷¼Á¹«¸æ
+5/100
ÎïÀíѧ µ÷¼Á
+1/93
ºÓ±±´óѧ »¯Ñ§ÉúÎïѧµ÷¼ÁÐÅÏ¢
+1/89
¾¡È«Á¦ÈÃѧÉúʵÏÖ×Ô¼ºµÄÃÎÏ룬ÈÃ֪ʶת»¯Îª×Ô¼º·¢Õ¹µÄн¶¯ÄÜ¡£
+1/84
ÑĮ̀´óѧ»·¾³Óë²ÄÁϹ¤³ÌѧԺ2026Äê˶ʿÑо¿ÉúÕÐÉú
+1/45
ÑÓ°²´óѧ¹ú¼Ò¼¶¸ß²ã´ÎÈ˲ÅÍŶÓÕÐÊÕ²ÄÁÏ¡¢»¯Ñ§¡¢»¯¹¤Ïà¹ØÁìÓòµ÷¼ÁÑо¿ÉúÊýÃû
+1/43
´óÁ¬¹¤Òµ´óѧ·ÄÖ¯Óë²ÄÁϹ¤³ÌѧԺ³¬ÁÙ½çÁ÷Ìå¼¼Êõ¿ÎÌâ×é Ñо¿Éúµ÷¼Á
+2/40
2026-´óÁ¬´óѧ¡«ÁùÅÌˮʦ·¶Ñ§ÔºÁªºÏÅàÑøË¶Ê¿Ñо¿Éú£¬ÕÐÊÕ»¯Ñ§¡¢»·¾³µÈÏà¹Ø×¨Òµ
+1/39
µ¼Ê¦ÕÐÉú
+1/36
ÉϺ£¹¤³Ì¼¼Êõ´óѧÑÇÎȲÄÁÏ¿ÎÌâ×éÕÐÊÕ˶ʿÑо¿Éú
+2/36
¡¾ÇáËÉ×¼Èë¡¿¡¾ÉúÎïÒ½Ò©¡¿2026Çൺ´óѧÕв©Ê¿Éú
+1/16
ÑĮ̀´óѧ¾«×¼²ÄÁϸߵÈÑо¿Ôº26Äê²ÄÁÏ·½ÏòÑо¿ÉúÕÐÉú
+1/8
ÄÏ¿ª´óѧ»·¾³Ñ§Ôº »·¾³Î¢ÉúÎï·½Ïò 2026Ä격ʿÕÐÉú£¨ÒÑÕÐÂú£©
+1/8
Î÷ÄϿƼ¼´óѧÀîÀÏʦ¿ÎÌâ×鿼ºËÕвÄÁÏ¿ÆÑ§Ó빤³Ìרҵ²©Ê¿Ñо¿Éú£¨ÖÐÎïÔºÁªºÏÅàÑø£©
+1/7
¡¾#ÉϺ£µ÷¼Á¼±Â¼#¡¿ÄܽÓÊÜ985ÁªºÏÅàÑøµÄËÙÀ´£¡´øÄã·¢Ò»ÇøÎÄÕ£¡
+1/6
¸£½¨Àí¹¤´óѧÕÐÊÕרҵ´úÂë08¿ªÍ·Ñ§ÊõÐÍ˶ʿÑо¿Éú
+1/5
µ÷¼ÁÕÐÉú»¯Ñ§»¯¹¤£¨0817¡¢0856£©
+1/3
н®´óѧ »¯Ñ§×¨Òµ ˶ʿÑо¿Éúµ÷¼ÁÐÅÏ¢
+1/3
Ñàɽ´óѧÈ˹¤ÖÇÄÜѧԺ£¨Èí¼þѧԺ£©¡°ÖªÊ¶·¢ÏÖÓëÍÆ¼ö¡±ÍŶÓ˶ʿÕÐÉú/µ÷¼Á
+1/1
ÕÒµ½Ò»Ð©Ïà¹ØµÄ¾«»ªÌû×Ó£¬Ï£ÍûÓÐÓÃŶ~
ÔÇÎ÷Ë«°ØË®Äà 60Íò¶ÖË®Äà¸ÄÀ©½¨¹¤³ÌÏîÄ¿¿ÉÐÐÐÔÑо¿±¨¸æ
ÒѾÓÐ33È˻ظ´
Ï¡ÍÁ·ûºÅRE£¬¼ûÎÄÏ×ÓÐRE¡®£¬ÕâÊDZíÊ¾Ê²Ã´ÄØ£¿
ÒѾÓÐ10È˻ظ´
¹ØÓÚÂÁËáÈý¸ÆµÄË®»¯Ìõ¼þ¿ØÖÆ
ÒѾÓÐ13È˻ظ´
ÄÉÃײÄÁÏÍžÛÎÊÌâ
ÒѾÓÐ12È˻ظ´
ͬÖÖÌմɳÉÐÍ·½·¨²»Í¬ÉÕ½á¹ý³ÌÖÐÆðʼÊÕËõζȲ»Í¬¡£
ÒѾÓÐ6È˻ظ´
ÏëÂò¸ö0.0001gµÄµç×ÓÌìÆ½£¬¹úÄÚÆ·ÅÆÓÐûÓÐÖÊÁ¿¿É¿¿µÄ°¡£¿
ÒѾÓÐ11È˻ظ´
¹ØÓÚÓÅ»¯µÄÁ½¸öÎÊÌâ
ÒѾÓÐ3È˻ظ´
ÇóÖú£¬¼¤¹âº¸½ÓµÄÎÊÌâ
ÒѾÓÐ10È˻ظ´
ÓÅ»¯ÅäºÏÎï³ö´í
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿ÓÅ»¯ß²ßøµÄCu»òFeÅäºÏÎï×ÜÊÇÊÕÁ²Ê§°Ü
ÒѾÓÐ23È˻ظ´
¡¾½»Á÷¡¿×öÅäλ»¯ºÏÎïÄļ¸ÖÖ½ðÊôÅäÉÏÈ¥¿ÉÒÔ×öÓ«¹â·ÖÎö
ÒѾÓÐ15È˻ظ´
¿ÆÑдÓСľ³æ¿ªÊ¼£¬ÈËÈËΪÎÒ£¬ÎÒΪÈËÈË














»Ø¸´´ËÂ¥
µã»÷ÕâÀïËÑË÷¸ü¶àÏà¹Ø×ÊÔ´