Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 2477  |  »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¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

ÒýÓûØÌû:
Originally posted by ghcacj at 2011-05-18 20:32:53:
Neese·´¶ÔGaussianÎÒÄÜ¿´³öÀ´£¬ÒòΪÔçÆÚOrcaÊÇ¿ÉÒÔͨ¹ýÍⲿ½Ó¿Úµ÷ÓÃGaussianÖеĺ¯Êý£¬ºóÀ´Gaussian¹«Ë¾°ÑÕâ¸ö¸øÆþÁË£¬²»·´¶Ô¾Í¹ÖÁË£¬ÊÖ²áÖÐÔ­»°ÔÚÕ⣺
¡°Earlier versions of ORCA have supported the Gau_E ...

ËùÒÔΪÁ˱ȽϵÄÄ¿µÄ£¬×îºÃ¶¼ÔÚÆøÏàÖнøÐУ¬ÅųýÈܼÁ»¯µÄ¸ÉÈÅ£¬ÔٱȽÏһϡ£
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
10Â¥2011-05-19 07:47:51
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] ²ÄÁϹ¤³Ì281»¹Óе÷¼Á»ú»áÂð +32 xaw. 2026-04-11 33/1650 2026-04-13 15:21 by ÕÅzhihao
[¿¼ÑÐ] Çóµ÷¼Á +9 ºÎÆøÕý 2026-04-13 10/500 2026-04-13 15:18 by ¸ø¸öÊé
[¿¼ÑÐ] 293Çóµ÷¼Á +15 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 16/800 2026-04-13 11:56 by 414435937
[¿¼ÑÐ] µç×ÓÐÅÏ¢270Çóµ÷¼Á +18 terminal469 2026-04-07 18/900 2026-04-12 16:23 by ajpv·çÀ×
[¿¼ÑÐ] Çóµ÷¼Á +16 ÕÅ·¬ÇѲ»³´µ° 2026-04-10 17/850 2026-04-12 13:58 by °¾Ò¹³É£¡
[¿¼ÑÐ] 086000µ÷¼Á +6 Ê®Æßsa 2026-04-07 6/300 2026-04-12 11:05 by ´óÁ¦Ë®ÊÖÁ¦´óÎÞÇ
[¿¼ÑÐ] Çóµ÷¼Á +6 СÄô°®Ñ§Ï° 2026-04-11 9/450 2026-04-11 21:20 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 296Çóµ÷¼Á +6 Íô£¡£¿£¡ 2026-04-09 6/300 2026-04-11 11:25 by zhq0425
[¿¼ÑÐ] 085500Çóµ÷¼Á²ÄÁÏ +10 Ò×11122 2026-04-09 10/500 2026-04-11 10:39 by maddjdld
[¿¼ÑÐ] µ÷¼Á »¯Ñ§ 307 +21 73372112 2026-04-09 23/1150 2026-04-10 23:53 by wj165256
[¿¼ÑÐ] ¼ÆËã»úÀàÇóµ÷¼Á£¬22408-274·Ö +7 Éϰ¶deС³æ 2026-04-09 8/400 2026-04-10 19:56 by fxue1114
[¿¼ÑÐ] 298Çóµ÷¼Á +13 ¶¤¶£ß˶¬¹Ï 2026-04-09 13/650 2026-04-10 15:49 by jiajinhpu
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ´óѧÎïÀíѧ£¬Ó¢Ò»66£¬Çóµ÷¼Á +4 ³¤ÑÌì½ì» 2026-04-08 5/250 2026-04-10 10:31 by Ó±¹û¶ù
[¿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] 085601³õÊÔ330·ÖÕÒµ÷¼Á +10 Á÷ÐÄÄ̻ưül 2026-04-09 10/500 2026-04-10 08:14 by Sammy2
[¿¼ÑÐ] ¿¼Ñе÷¼Á-²ÄÁÏÀà-284 +28 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 28/1400 2026-04-09 20:08 by µ¹Êý321?
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ²ÄÁÏÓ뻯¹¤289·Ö +31 ˶ÐǸ° 2026-04-08 31/1550 2026-04-09 16:54 by Delta2012
[¿¼ÑÐ] 334Çóµ÷¼Á +16 Riot2025 2026-04-08 17/850 2026-04-09 09:28 by wdyheheeh
[¿¼ÑÐ] 353Çóµ÷¼Á +8 Çç¿ÕÍòÀïair 2026-04-07 8/400 2026-04-09 00:18 by GouQ
[¿¼ÑÐ] ÉúÎïѧѧ˶£¬³õÊÔ351·Ö£¬Çóµ÷¼Á +4 ¡­¡«¡¢Íõ¡­¡« 2026-04-08 5/250 2026-04-08 21:49 by limeifeng
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û