±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1060  |  »Ø¸´: 14
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

liushuang16

гæ (СÓÐÃûÆø)

[ÇóÖú] ¸ß˹ÇóÖú

ÎҵĺܶàÎļþ¼ÆËãÍê»áÓдíÎó£¬ÎļþµÄ×îºó´íÎó¶¼ÊÇÕâÑùµÄ£¬ Error termination request processed by link 9999.
Error termination via Lnk1e in /home/chem/g03/l9999.exe at Tue May  7 23:01:06 2013.
Ϊʲôѽ£¬£¬£¬
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liushuang16

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by liuyu1989 at 2013-05-09 19:25:25
Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization step ...

лл¹þ¡£¡£¡£
7Â¥2013-05-10 08:52:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 15 ¸ö»Ø´ð

³Â¾üΰ

ľ³æ (ÖøÃûдÊÖ)

Õâ¸öÎÒÒ²²»ÖªµÀѽ

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
ÄܳԿà¿à°ë±²×Ó£¬²»ÄܳԿà¿àÒ»±²×Ó
2Â¥2013-05-09 15:22:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liushuang16

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by ³Â¾üΰ at 2013-05-09 15:22:02
Õâ¸öÎÒÒ²²»ÖªµÀѽ

ºßºß   ÆøËÀÀ²
3Â¥2013-05-09 17:01:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liuyu1989

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+2 2013-05-10 03:32:24
Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Alternatively, try to start optimization from different geometry.(http://blog.sciencenet.cn/blog-116701-628904.html)
4Â¥2013-05-09 19:25:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¸÷λÀÏʦºÃ£¬ÎÒµÄһ־ԸΪ±±¾©¿Æ¼¼´óѧ085601²ÄÁÏר˶ +8 Koxui 2026-03-28 8/400 2026-03-29 09:50 by laoshidan
[¿¼ÑÐ] 295Çóµ÷¼Á +4 wei-5 2026-03-26 4/200 2026-03-28 23:20 by Сľ³ætim
[¿¼ÑÐ] 11408Èí¼þ¹¤³ÌÇóµ÷¼Á +3 Qiuѧing 2026-03-28 3/150 2026-03-28 21:50 by zhq0425
[¿¼ÑÐ] 0703Ò»Ö¾Ô¸9£¬³õÊԳɼ¨£º338£¬ËÄÁù¼¶Òѹý£¬ÓпÆÑо­Àú£¬Çóµ÷¼Á£¡ +4 Zuhui0306 2026-03-25 4/200 2026-03-28 13:07 by ÌÆãå¶ù
[¿¼ÑÐ] 085701»·¾³¹¤³Ì£¬267Çóµ÷¼Á +16 minht 2026-03-26 16/800 2026-03-28 12:16 by zllcz
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ²ÄÁÏѧ˶Çóµ÷¼Á +3 @taotao 2026-03-28 3/150 2026-03-28 10:26 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤¿¼Ñе÷¼Á +17 ‹üÈA 2026-03-22 17/850 2026-03-28 08:35 by WYUMater
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉϺ£Àí¹¤ÄÜÔ´¶¯Á¦£¨085800£©310·ÖÇóµ÷¼Á +3 zhangmingc 2026-03-27 4/200 2026-03-27 19:01 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] 0856µ÷¼Á +5 ÇóÇóÈÃÎÒÓÐÊé¶Á° 2026-03-26 6/300 2026-03-27 15:12 by caszguilin
[¿¼ÑÐ] 279 ·Ö Çóµ÷¼Á +4 ˯¸öºÃ¾õ_16 2026-03-24 4/200 2026-03-27 15:05 by ×íÔÚ·çÀï
[¿¼ÑÐ] 08¿ªÍ·275Çóµ÷¼Á +4 À­Ë­²»ÖØÒª 2026-03-26 4/200 2026-03-27 14:12 by Delta2012
[¿¼ÑÐ] 0703»¯Ñ§Ò»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧ303Çóµ÷¼Á +3 zzffylgg 2026-03-24 3/150 2026-03-27 10:42 by shangxh
[¿¼ÑÐ] 325Çóµ÷¼Á +5 Àî¼Îͼ¡¤S¡¤Â· 2026-03-23 5/250 2026-03-27 00:42 by wxiongid
[¿¼ÑÐ] 321Çóµ÷¼Á +6 wasdssaa 2026-03-26 6/300 2026-03-26 20:57 by sanrepian
[¿¼ÑÐ] 334·Ö Ò»Ö¾Ô¸ÎäÀí ²ÄÁÏÇóµ÷¼Á +4 ÀîÀî²»·þÊä 2026-03-26 4/200 2026-03-26 16:00 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì 317Çóµ÷¼Á +4 JKSOIID 2026-03-26 4/200 2026-03-26 15:58 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 081700 µ÷¼Á 267·Ö +11 ÃÔÈ˵Ĺþ¹þ 2026-03-23 11/550 2026-03-26 15:41 by zzll406
[¿¼ÑÐ] 282Çóµ÷¼Á +3 wcq131415 2026-03-24 3/150 2026-03-25 12:16 by userper
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí085500»úеרҵ×Ü·Ö300Çóµ÷¼Á +3 an10101 2026-03-24 7/350 2026-03-25 00:00 by ɽ¹í0-
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û