Znn3bq.jpeg
²é¿´: 1022  |  »Ø¸´: 7
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

effi903

Í­³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿DMol

The model contains multiple hessians, which DMol3 cannot currently handle.
Would you like to delete the hessians and continue the calculation?
ÎÒÓÃDMol×ö½á¹¹ÓÅ»¯µÄʱºò³öÏÖÉÏÃæµÄÇé¿ö£¬ÊÇÔõô»ØÊ°¡£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

awpsr

½ð³æ (ÕýʽдÊÖ)

¿ì¿ìÀÖÀÖСÇà³æ

¡ï
lei0736(½ð±Ò+1,VIP+0):лл
ºÚÉ­¾àÕóµÄÎÊÌ⣬²»¹ýÒ»°ã²»»áÓÐÓ°ÏìµÄ£¬ÎÒÔÙ¿´¿´£¬ºÃ¾Ã²»ÓÃÁË
ÊÀÉϱ¾Ã»ÓÐÈË£¬ ·×ß¶àÁ˱ã³ÉÁËÈË
2Â¥2008-09-17 10:58:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zjuer

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï
lei0736(½ð±Ò+1,VIP+0):лл
µ±´ÓÒ»¸öÒѾ­¼ÆËãºÃµÄÎĵµÀï¿¿Ä£ÐÍʱ¾Í»á°Ñ¶ÔÓ¦µÄһЩ¼ÆËã½á¹û¿½¹ýÈ¥£¬Èç¹ûÄ㿽ÁËÁ½¸öÄ£Ð;ͻáÓÐÁ½¸öÄã˵µÄÄǸö¾ØÕóÊý¾Ý£¬²»¹ý²»ÓÃËü¾ÍÊÇ£¬³ÌÐò»áÖØÐÂËã¡£±ðÀíËû¾ÍÊÇÁË¡£ÎÒÒ²³£Åöµ½¡£
3Â¥2008-09-17 11:20:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

effi903

Í­³æ (СÓÐÃûÆø)

¿ÉÊDz»ÀíËü²»Ðа¡£¡µãÁËOKÖ®ºó»¹ÊDz»ÄܼÆËã
4Â¥2008-09-17 11:29:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

effi903

Í­³æ (СÓÐÃûÆø)

µãOKÖ®ºó˵Cannot modify locked document
ÊÇÔõô»ØÊ£¿
5Â¥2008-09-17 11:34:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

acridine

ľ³æ (ÕýʽдÊÖ)

¡ï
lei0736(½ð±Ò+1,VIP+0):лл
ʵÔÚ²»Ðеϰ¾Í°Ñ.xsdÎļþexportΪ.pdb¸ñʽµÄ£¬Õâ¸ö¸ñʽֻ°üº¬×ø±êÐÅÏ¢£¬hessian¾ØÕóµÄÐÅÏ¢¾Í±»ÅųýÁË¡£È»ºóÔÚÓÃms´ò¿ªÓ¦¸Ã¾ÍÄܼÆËãÁË
6Â¥2008-09-17 14:59:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhengjinde

ľ³æ (ÕýʽдÊÖ)

¡ï
lei0736(½ð±Ò+1,VIP+0):лл
ÕâÖÖÇé¿ö£¬ÓпÉÄÜÊÇÄãÔÚ¼ÆËãÆµÂʵÄʱºò°Ñij¸öÔ­×Ó¼Óµ½hessianAtomsÖÐÁË£¬ÎÒÉÏ´ÎÒ²Åö¼û¹ýÕâÖÖÇé¿ö¡£½¨ÒéÄã×Ô¼ººÃºÃÕÒÕÒ
7Â¥2008-09-17 21:39:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

effi903

Í­³æ (СÓÐÃûÆø)

ÒѾ­½á½â¾öÁË£¬ÓÃÎåÂ¥µÄ·½·¨¡£·Ç³£¸Ðл
8Â¥2008-09-18 09:21:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ effi903 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 270Çóµ÷¼Á +3 031127 2026-04-06 4/200 2026-04-08 21:00 by ÄæË®³Ë·ç
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 348·Ö +14 °¦ÎÒ³¬ÕæÃ»ÕÐÁË 2026-04-06 15/750 2026-04-08 19:16 by ÎÒ¼õ·Ê1
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì320Çóµ÷¼Á£¬080500 +12 »Æ¹ÏζÊíÆ¬ 2026-04-06 12/600 2026-04-08 16:26 by luoyongfeng
[¿¼ÑÐ] ²ÄÁÏר˶ µ÷¼Á +17 CXN123456 2026-04-03 17/850 2026-04-08 11:10 by lijunpoly
[¿¼ÑÐ] Ò»Ö¾Ô¸085404£¬×Ü·Ö291£¬Ëļ¶Òѹý£¬Çóµ÷¼Á +9 °¢¿¡°¢¿¡°¢¿¡ 2026-04-04 11/550 2026-04-08 10:56 by ѧԱXf6pzY
[¿¼ÑÐ] 362Çóµ÷¼Á +8 ÎÒÒª¿¼´ó 2026-04-06 12/600 2026-04-08 00:32 by JourneyLucky
[¿¼ÑÐ] 288»·¾³×¨Ë¶,Çóµ÷²ÄÁÏ·½Ïò +35 lllllos 2026-04-04 39/1950 2026-04-07 23:24 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] 0854µç×ÓÐÅÏ¢319Çóµ÷¼Á£¨½ÓÊÜ¿çרҵµ÷¼Á£© +5 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-05 6/300 2026-04-07 22:16 by hemengdong
[¿¼ÑÐ] 080500Çóµ÷¼Á +12 »ÆÓ 2026-04-06 12/600 2026-04-07 12:41 by upczlm1989
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +14 ºôºô£¿~+123456 2026-04-05 14/700 2026-04-06 22:50 by chenzhimin
[¿¼ÑÐ] Çóµ÷¼Á +5 С›g 2026-04-03 5/250 2026-04-06 22:45 by 875465
[˶²©¼ÒÔ°] 0856²ÄÁÏ»¯¹¤Çóµ÷¼Á£¬Ò»Ö¾Ô¸211£¬³õÊԳɼ¨349 +4 ½­»´±±Ô 2026-04-05 4/200 2026-04-06 22:44 by chenzhimin
[¿¼ÑÐ] 0703Çóµ÷¼Á383·Ö +9 W55j 2026-04-03 9/450 2026-04-06 06:50 by houyaoxu
[¿¼ÑÐ] 302·Ö 085601Çóµ÷¼ÁÍÆ¼ö +11 zyxÉϰ¶£¡ 2026-04-05 11/550 2026-04-05 22:13 by dongzh2009
[¿¼ÑÐ] 296Çóµ÷¼Á +3 Íô£¡£¿£¡ 2026-04-05 4/200 2026-04-05 20:13 by à£à£à£0119
[¿¼ÑÐ] 298·Ö 070300Çóµ÷¼Á +15 zwen03 2026-04-02 15/750 2026-04-05 12:52 by Hdyxbekcb
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +8 ÏàÐűػá¹ââÍòÕ 2026-04-05 10/500 2026-04-05 12:19 by Hdyxbekcb
[¿¼ÑÐ] 333Çóµ÷¼Á +12 wfh030413@ 2026-04-03 13/650 2026-04-04 21:02 by jj987
[¿¼ÑÐ] 281Çóµ÷¼Á +10 aaawhy 2026-04-03 10/500 2026-04-03 21:42 by lbsjt
[¿¼ÑÐ] µ÷¼Á +7 ìíáº. 2026-04-02 7/350 2026-04-03 09:11 by »¨ß»¹Ç·600
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û