24СʱÈÈÃŰæ¿éÅÅÐаñ    

Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 2483  |  »Ø¸´: 16
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ghcacj

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

°¢³¬

ÓÅÐã°æÖ÷

[ÇóÖú] ΪºÎÓÃͬÑùµÄ·½·¨£¬Èí¼þÖ®¼ä²îÒìÕâô´ó£¿

Óøß˹ºÍOrca £¬¾ù²ÉÓÃDFT B3LYP 6-31G* + Lanl2dz¼ÆËãÒ»¸öƬ¶ÎµÄchelpgµçºÉ£¬ÎªºÎ½á¹û²î±ðÕâô´ó£¿ÓÈÆäÊÇZnµÄµçºÉ£¬ÎÒºóÀ´ÓÃgamessÒ²Ëã¹ý£¬ºÍ¸ß˹Ҳ²»Ò»Ñù£¬Ö÷ÒªÊÇÌåÏÖÔÚZnÉÏ£¬Èç¹û˵ÊÇecpµÄ²î±ð£¬ÄÇô²»²ÉÓÃecp£¬»¹ÊÇÕâÑù£¬ÕâÊÇΪºÎ£¿ÇëÖ¸½Ì£¬¸½ÉÏÊäÈëÊä³öÎļþ¡£
=======================
ǰÁ½¸ö¸½¼þ·Ö±ðÊÇGaussianµÄÊäÈëÊä³öÎļþ£¬ºóÁ½¸öÊÇOrcaµÄ¡£
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)

¶À¹Â

ÒýÓûØÌû:
Originally posted by ghcacj at 2011-05-20 18:19:00:
C H O ÕâЩÓõľÍÊǸß˹ԭÓеġ£

µ«ÊÇCÔÚ¸ß˹ÀïÊÇ1.7
ºÜÆæ¹Öѽ
ÓÐÖÖÏàÓö½ÐÔµ·Ö£»ÓÐÖÖÔðÈνгÐŵ£»ÓзÝÐÄÇé½Ð˼ÄÓÐÖÖÍ´¿à½Ð¼å°¾£»ÓÐÖÖºó»Ú½Ð´í¹ý£»ÓÐÖֵȴý½ÐÊØºò¡£
16Â¥2011-05-20 18:20:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 17 ¸ö»Ø´ð

coolrainbow

ľ³æ (ÖøÃûдÊÖ)

δÀ´¹ú¼Ò¶³Á¹

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
ghcacj(½ð±Ò+4): лл 2011-05-18 19:02:15
gmy1990(½ð±Ò+1): ·Ç³£¸ÐлÄã¶ÔÂÛ̳µÄ¹±Ï×£¬½±ÀøÒ»Ï£¡ 2011-05-18 21:37:42
ghcacj(½ð±Ò+5): лл 2011-05-20 10:13:36
ËùνµÄB3LYP£¬ÔÚ²»Í¬Èí¼þÖе͍ÒåÊDz»Ò»ÑùµÄ

Òª¸´ÏÖ½á¹û£¬×îºÃÓÃЩµ¥´¿µÄ·ºº¯£¬»òÕßÊÖ¶¯ÉèÖ÷ºº¯£¬ÕâÑù½á¹û²ÅÓпɱÈÐÔ
¼¼Êõ²©¿Í£ºhttp://hi.baidu.com/coolrainbow/blog
2Â¥2011-05-18 18:41:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chrinide

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
ghcacj(½ð±Ò+5): лл 2011-05-18 19:02:29
gmy1990(½ð±Ò+1): ·Ç³£¸ÐлÄã¶ÔÂÛ̳µÄ¹±Ï×£¬½±ÀøÒ»Ï£¡ 2011-05-18 21:37:48
ghcacj(½ð±Ò+6): лл 2011-05-20 10:12:00
Ê×ÏÈ£¬ORCAµÄ6-31G*Èç¹ûÖ±½Ó¶¨ÒåµÄ»°£¬ÓëGaussianÓкܴóµÄ²»Í¬¡£
¶þ£¬ORCAֻʹÓÃ5D 7F Çòг»ù×飬 Gaussian ÔÚĬÈÏÇé¿öÏÂʹÓõѿ¨¶û»ù¡£
Èý£¬ÔÚORCAÖÐÕýÈ·µÄʹÓÃ6-31G*ÒªÓà %basis 6_31G_d end¡£
ËÄ£¬ORCAµÄCOSMOÓëGaussian µÄÖ´Ðв»´óÏàͬ¡£

¸öÈËdz¼û£¬½ö¹©²Î¿¼
δ֪±ØÐë½èÓɸüÉîµÄδ֪ȥ»ñϤ£¬Òþ»Þ±ØÐë½èÓɸüÉîµÄÒþ»ÞÀ´Ã÷ÁË
3Â¥2011-05-18 19:00:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ghcacj

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

°¢³¬

ÓÅÐã°æÖ÷

ÒýÓûØÌû:
Originally posted by chrinide at 2011-05-18 19:00:08:
Ê×ÏÈ£¬ORCAµÄ6-31G*Èç¹ûÖ±½Ó¶¨ÒåµÄ»°£¬ÓëGaussianÓкܴóµÄ²»Í¬¡£
¶þ£¬ORCAֻʹÓÃ5D 7F Çòг»ù×飬 Gaussian ÔÚĬÈÏÇé¿öÏÂʹÓõѿ¨¶û»ù¡£
Èý£¬ÔÚORCAÖÐÕýÈ·µÄʹÓÃ6-31G*ÒªÓà %basis 6_31G_d end¡£
ËÄ£¬ORCAµÄCO ...

ÄÇôÎÒÓ¦¸ÃÈç¹ûʹµÃÁ½Õß¾¡Á¿Ò»ÖÂÄØ£¿
²î±ð±ðÄÇô´ó¾ÍºÃ¡£
4Â¥2011-05-18 19:03:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +3 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 3/150 2026-04-14 01:00 by Íõ¬Bè±
[¿¼ÑÐ] µ÷¼ÁÇóÊÕÁô +31 ¹ûÈ»ÓÐÎÒ 2026-04-10 32/1600 2026-04-13 21:35 by gretl
[¿¼ÑÐ] 290Çóµ÷¼Á +16 luoziheng 2026-04-10 16/800 2026-04-13 20:34 by biomen
[¿¼ÑÐ] һ־Ը³¶«´óѧ071000ÉúÎïѧѧ˶³õÊÔ·ÖÊý276Çóµ÷¼Á +8 Ľ¾øcc 2026-04-09 8/400 2026-04-13 14:08 by ÕÅzhihao
[¿¼ÑÐ] Ò»Ö¾Ô¸0807 ÊýÒ»Ó¢Ò» 313 ÓÐûÓжþÂÖµ÷¼Á +12 emokidd 2026-04-08 13/650 2026-04-13 08:32 by lhj2009
[¿¼ÑÐ] 322Çóµ÷¼Á£¬08¹¤¿Æ +4 ½ñÌìÊǸöСºÅ 2026-04-08 4/200 2026-04-13 00:20 by baobaoye
[¿¼ÑÐ] ҩѧÇóµ÷¼Á +3 RussHu 2026-04-12 4/200 2026-04-12 17:49 by ³ÂƤƤ
[»ù½ðÉêÇë] ɽ¶«Ê¡»ù½ð2026 +5 jerry681 2026-04-08 6/300 2026-04-12 08:33 by kudofaye
[¿¼ÑÐ] ²ÄÁϹ¤³ÌÈÕÓÉúÇóµ÷¼Á +7 0856?µ÷¼Á 2026-04-10 7/350 2026-04-11 21:33 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 343Çóµ÷¼Á +9 Íõ¹ú˧ 2026-04-10 9/450 2026-04-11 20:31 by dongdian1
[¿¼ÑÐ] 270Çóµ÷¼Á +14 ÑîÀÖ369 2026-04-11 14/700 2026-04-11 20:16 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á +11 ôæôæÒ»ÊéÉú 2026-04-09 11/550 2026-04-11 19:57 by ÄæË®³Ë·ç
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸´óÁ¬Àí¹¤´óѧ354·Ö +5 ÓêÉùÓàÉú 2026-04-11 6/300 2026-04-11 16:12 by ÓêÉùÓàÉú
[¿¼ÑÐ] ¹¤¿Æ273µ÷¼Á +6 X1999 2026-04-09 7/350 2026-04-11 10:23 by zhq0425
[¿¼ÑÐ] Ò»Ö¾Ô¸±±Àí¹¤298Ó¢Ò»Êý¶þÒÑÉϰ¶£¬¸Ðл¸÷λÀÏʦ +14 Reframe 2026-04-10 16/800 2026-04-10 23:07 by caotw2020
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á +27 ŬÁ¦·Ü¶·112 2026-04-07 30/1500 2026-04-10 15:06 by Kilig0317
[¿¼ÑÐ] Çൺ¿Æ¼¼´óѧ²ÄÁÏѧԺ£¬»·¾³Ñ§Ôºµ÷¼Á²¹Â¼4ÔÂ10ÈÕÒÔǰ¶¼¿ÉÒÔ +3 1Çà¿Æ´ó¡£ 2026-04-09 5/250 2026-04-10 09:58 by ôæôæÒ»ÊéÉú
[¿¼ÑÐ] ²ÄÁÏר˶³õÊÔ·Ö332Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ£¬ +12 ¹ÊÈË?? 2026-04-09 12/600 2026-04-09 18:34 by Ccclqqq
[¿¼ÑÐ] 085404£¬334·Ö£¬Çóµ÷¼Á +5 sunjie8888 2026-04-08 8/400 2026-04-09 07:26 by sunjie8888
[¿¼ÑÐ] 344Çóµ÷¼Á +11 κ×Óper 2026-04-07 11/550 2026-04-07 23:01 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û