±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 647  |  »Ø¸´: 6
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

jrayty

[½»Á÷] ¡¾ÇóÖú¡¿ÓÅ»¯Ò»¸öÖмäÌåÀÏʦ³öÏÖͬһ¸ö´íÎó

Çë½Ì¸ßÊÖÒ»¸öÎÊÌ⣬ÎÒÔÚÓÅ»¯Ò»¸ö½á¹¹Ê±ºò×ÜÊÇÓö¼ûÏÂÃæµÄÎÊÌ⣬ÇëÎÊÓ¦¸ÃÔõô½â¾ö°¡
Density matrix is not changing but DIIS error= 1.36D-06 CofLast=-1.72D-02.
The SCF is confused.
Error termination via Lnk1e in /home/cxl/g03root/g03/l502.exe at Tue Jan 19 20:18:32 2010
ÎÒµÄÊäÈëÎļþÊÇ
#p b3lyp/6-31G* opt(noeigen,steep) scf(xqc,maxcycle=2000) optcyc=800 freq guess=read geom=check
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

3867826

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
jrayty(½ð±Ò+3,VIP+0):xiexie~~~ 1-20 17:44
³õʼ½á¹¹²»ºÏÀí°É ÄãCLEANÏ£¡ÔÙËã
¾Ü¸å£¬ÖÕÓÚÌå»áµ½ÁË£¡ÂÒд½ÓÊÜ£¬ÈÏÕæÐ´¾Ü¸å£¬Õâ¾ÍÊÇ2ºÍ4µÄÇø±ðÂð£¿
2Â¥2010-01-20 10:22:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jrayty

ÒýÓûØÌû:
Originally posted by 3867826 at 2010-1-20 10:22:
³õʼ½á¹¹²»ºÏÀí°É ÄãCLEANÏ£¡ÔÙËã

cleanÊÇʲôÒâ˼£¿£¡ÖØÐ¼ì²é½á¹¹Ã´
3Â¥2010-01-20 10:42:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jrayty

ÒýÓûØÌû:
Originally posted by 3867826 at 2010-1-20 10:22:
³õʼ½á¹¹²»ºÏÀí°É ÄãCLEANÏ£¡ÔÙËã

cleanÊÇʲôÒâ˼£¿£¡ÖØÐ¼ì²é½á¹¹Ã´
4Â¥2010-01-20 10:43:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

467266420

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
jrayty(½ð±Ò+2,VIP+0):xiexie~~also 1-20 17:44
ÒýÓûØÌû:
Originally posted by jrayty at 2010-1-20 10:42:

cleanÊÇʲôÒâ˼£¿£¡ÖØÐ¼ì²é½á¹¹Ã´

Îһشðһϣ¬2Â¥µÄcleanÓ¦¸ÃÊÇÖ¸ÓÃGaussview´´½¨ÊäÈëÎļþʱ£¬µãһϹ¤¾ßÀ¸Öеġ°clean¡±£¬¡°clean¡±µÄ×÷ÓÃÊdzõ²½ÓÅ»¯Ò»Ï³õʼ¹¹ÐÍ¡£
5Â¥2010-01-20 16:05:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by 3867826 at 2010-1-20 10:22:
³õʼ½á¹¹²»ºÏÀí°É ÄãCLEANÏ£¡ÔÙËã

¾¡Á¿×Ô¼ºÊÖ¶¯µ÷Õû£¬clean¾­³£ÌíÂÒ£¬ÓÃÁ˲»Èç²»ÓÃ
6Â¥2010-01-21 11:21:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

viger87

ľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Ò»£º
1.µ÷ÕûÁËһϳõʼ½á¹¹£¨Æäʵ×îºÃÖØÐ»­½á¹¹£¬ÓÃhyperchem½¨Ä££©
¶þ£º
1.ÓÃSCF=qc»òÕß SCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be used
2.lower the symmetry of optimize with and optimize
    with the "nosymm" keyword
Óл¨¿°ÕÛÖ±ÐëÕÛ£¬Ä©´ý»¨Âä¿ÕÕÛÖ¦£¡
7Â¥2010-01-21 12:18:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ jrayty µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 315Çóµ÷¼Á +3 ÐÀϲ777 2026-04-04 3/150 2026-04-04 20:13 by ´óÁ¦Ë®ÊÖÁ¦´óÎÞÇ
[¿¼ÑÐ] Çóµ÷¼Á +6 xzghyuj 2026-04-04 6/300 2026-04-04 20:09 by dongzh2009
[¿¼ÑÐ] 285Çóµ÷¼Á +3 ŶßϺôo 2026-04-04 3/150 2026-04-04 20:08 by wxiongid
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +5 ´Þwj 2026-03-31 5/250 2026-04-04 19:45 by 1753564080
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +12 Ò»ÑùYWY 2026-04-02 12/600 2026-04-04 19:37 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +3 ioodiiij 2026-04-04 3/150 2026-04-04 18:46 by gwyan3410
[¿¼ÑÐ] 363Çóµ÷¼Á +7 zh096 2026-04-04 7/350 2026-04-04 17:13 by dongzh2009
[¿¼ÑÐ] 281Çóµ÷¼Á +10 aaawhy 2026-04-03 10/500 2026-04-03 21:42 by lbsjt
[¿¼ÑÐ] 295Çóµ÷¼Á +3 ÉÐټѽ 2026-04-03 4/200 2026-04-03 21:23 by zhq0425
[¿¼ÑÐ] 282Çóµ÷¼Á ²»Ìôרҵ ÇóÊÕÁô +7 Yam. 2026-03-30 8/400 2026-04-03 14:12 by zhangdingwa
[¿¼ÑÐ] 285Çóµ÷¼Á +6 FZAC123 2026-03-30 6/300 2026-04-03 12:22 by xingguangj
[¿¼ÑÐ] 306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +4 Àè°ÉÀ²À²ÄãºÜÓÐà 2026-04-03 4/200 2026-04-03 11:24 by wangjy2002
[¿¼ÑÐ] 311Çóµ÷¼ÁÒ»Ö¾Ô¸ºÏ·Ê¹¤Òµ´óѧ +15 Çï¶þÊ®¶þ 2026-03-30 15/750 2026-04-03 10:19 by linyelide
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì£¬×Ü·Ö358 +4 cs0106 2026-04-01 4/200 2026-04-02 07:42 by ÉÐË®¸óÖ÷
[¿¼ÑÐ] 303·Ö 0807ѧ˶Çóµ÷¼Á +3 TYC3632 2026-04-01 3/150 2026-04-01 19:24 by lwk2004
[¿¼ÑÐ] µ÷¼Á +3 ºÃºÃ¶ÁÊé¡£ 2026-04-01 3/150 2026-04-01 17:06 by zhouyuwinner
[¿¼ÑÐ] 309Çóµ÷¼Á +19 Ë­²»ÊÇÉÙÄê 2026-03-29 19/950 2026-04-01 15:47 by jp9609
[¿¼ÑÐ] Çó0861½»Í¨ÔËÊäר˶or²ÄÁÏר˶µ÷¼Á +4 ÀÕ²¼ÀÊ@ 2026-03-31 4/200 2026-04-01 09:54 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] Ò»Ö¾Ô¸Öк£Ñó320»¯Ñ§¹¤³ÌÓë¼¼Êõѧ˶Çóµ÷¼Á +8 ÅûÐÇºÓ 2026-03-30 8/400 2026-03-31 08:53 by lbsjt
[¿¼ÑÐ] Ò»Ö¾Ô¸´óÁ¬Àí¹¤´óѧ²ÄÁÏÇóµ÷¼Á +6 Gymno 2026-03-30 6/300 2026-03-31 07:26 by Î޼ʵIJÝÔ­
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û