±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1135  |  »Ø¸´: 0

chinayhb

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] gaussian09ÖÐoniom¼ÆËã½á¹ûÓÃcubegen´¦ÀífchkÎļþ³ö´í

ÓÃgaussian09ÖеÄoniom½øÐÐQM/MM¼ÆËãµÄ½á¹û£¬×ª»¯³É.fchkºó£¬ÓÃcubegenÃüÁî´¦ÀíÉú³É.cube¸ñʽµÄ¾²µçÊÆÎļþ£¬¿ÉÊÇ×ܳöÏÖ"Could not find   Total SCF Density on formatted checkpoint file."µÄ´íÎó£¬Ï£ÍûÖªµÀµÄͬѧָµ¼Ò»Ï¡£

oniom¼ÆËãµÄÃüÁîÐУº# sp oniom(b3lyp/6-31g(d):uff)=embedcharge pop=full pop=esp prop=potential

cubegen´¦ÀíµÄÃüÁcubegen 0 potential=scf  **.fchk  **.cube 100 h

Çë¸ßÊÖÖ¸µ¼Ï°¡

[ Last edited by chinayhb on 2012-3-12 at 08:37 ]
»Ø¸´´ËÂ¥
Ê·ÇÒË¡¡ÎðÇáŵ¡¡¹¶Çáŵ¡¡½øÍË´í
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÖÇÄÜ»úÆ÷ÈË

Robot (super robot)

ÎÒÃǶ¼°®Ð¡Ä¾³æ

ÕÒµ½Ò»Ð©Ïà¹ØµÄ¾«»ªÌû×Ó£¬Ï£ÍûÓÐÓÃŶ~

¿ÆÑдÓСľ³æ¿ªÊ¼£¬ÈËÈËΪÎÒ£¬ÎÒΪÈËÈË
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ chinayhb µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉϺ£º£Ñó´óѧ083200ʳƷѧ˶£¬Çóµ÷¼Á£¬½ÓÊÜÆäËûרҵ +5 whatÕÅ 2026-04-01 5/250 2026-04-01 22:35 by guanxin1001
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ324Çóµ÷¼Á +12 hanamiko 2026-03-27 12/600 2026-04-01 22:34 by ÔËÆøyunqi
[¿¼ÑÐ] 085602»¯Ñ§¹¤³Ì268·Ö¶×µ÷¼Á +8 ÔÂÕÕ»¨ÁÖ¡£ 2026-04-01 8/400 2026-04-01 22:08 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ½­ËտƼ¼´óѧÕвÄÁÏÑо¿Éú +4 Su032713. 2026-04-01 5/250 2026-04-01 22:03 by cccchenso
[¿¼ÑÐ] 266·Ö£¬Ò»Ö¾Ô¸µçÆø¹¤³Ì£¬±¾¿Æ²ÄÁÏ£¬Çó²ÄÁÏרҵµ÷¼Á +10 ÍÛºôºßºôºß 2026-04-01 11/550 2026-04-01 21:48 by chyhaha
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì339Çóµ÷¼Á +11 hyz0119 2026-03-31 12/600 2026-04-01 18:40 by ΰ´óºÓ±±
[¿¼ÑÐ] 324·Ö 085600²ÄÁÏÓ뻯¹¤ +17 ´ô¶ìoor 2026-03-27 17/850 2026-04-01 17:51 by JYD2011
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÅ©0710ÉúÎïѧ£¬Î¢ÉúÎï·½Ïò×Ü·Ö338Çóµ÷¼Á +3 Æâxxxx. 2026-03-26 3/150 2026-04-01 12:30 by ±ùÎÚÁú
[¿¼ÑÐ] °²»Õ´óѧר˶ÉúÎïÓëҽҩרҵ(086000)324·Ö£¬Ó¢ÓïÒѹýËÄÁù¼¶£¬Áù¼¶521£¬Çóµ÷¼Á +10 ÃÀζ¿ÉÀÖ¼¦³á 2026-03-26 12/600 2026-04-01 11:17 by syh9288
[¿¼ÑÐ] 289Çóµ÷¼Á +7 BrightLL 2026-03-29 7/350 2026-03-31 22:05 by 544594351
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á Ò»Ö¾Ô¸¹þ¹¤´ó×Ü·Ö298·Ö£¬Ç°Èý¿Æ223·Ö +11 dongfang59 2026-03-27 11/550 2026-03-31 16:51 by Wang200018
[¿¼ÑÐ] 263Çóµ÷¼Á +3 DDDDuu 2026-03-27 3/150 2026-03-31 16:21 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 085601 329·Öµ÷¼Á +6 yzsa12 2026-03-31 6/300 2026-03-31 15:23 by yanflower7133
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á +16 kikiki7 2026-03-30 16/800 2026-03-31 10:03 by ÂÈ»¯ÑÇÏõõ£
[¿¼ÑÐ] 085601Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ³õÊÔ346 +4 085601³õÊÔ346 2026-03-30 4/200 2026-03-31 07:47 by jp9609
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤304ÇóBÇøµ÷¼Á +4 Çñgl 2026-03-26 7/350 2026-03-30 08:39 by ̽123
[¿¼ÑÐ] 305Çóµ÷¼Á +8 RuiFairyrui 2026-03-28 8/400 2026-03-29 08:22 by fmesaito
[¿¼ÑÐ] 394Çóµ÷¼Á +3 ºÃʶàÄ¥¾²ºò¼ÑÒ 2026-03-26 5/250 2026-03-28 14:24 by ÌÆãå¶ù
[¿¼ÑÐ] 308Çóµ÷¼Á +7 īīĮ 2026-03-27 7/350 2026-03-28 07:43 by ÈÈÇéɳĮ
[¿¼ÑÐ] µ÷¼ÁÇóÊÕÁô +7 ¹ûÈ»ÓÐÎÒ 2026-03-26 7/350 2026-03-27 00:26 by wxiongid
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û