| ²é¿´: 1248 | »Ø¸´: 4 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
ÐÑĿƻ¹ûÄß1707ľ³æ (СÓÐÃûÆø)
|
[½»Á÷]
¡¾ÇóÖú¡¿GAUSSIAN ÊÆÄÜÃæÉ¨Ãè³ö´íThe SCF is confused ÒÑÓÐ4È˲ÎÓë
|
||
|
ÔÚ×öÊÆÄÜÃæÉ¨Ãèʱºò³öÏÖÕâ¸ö½á¹û¡£ÇëʦÐÖʦ½ãÃǰïæ¿´¿´¡£Ð»Ð» Density matrix is not changing but DIIS error= 2.34D-06 CofLast= 7.32D-03. The SCF is confused. Error termination via Lnk1e in /usr/local/g03/l502.exe at Wed Jan 12 07:05:39 2011. Job cpu time: 0 days 0 hours 42 minutes 45.3 seconds. |
» ²ÂÄãϲ»¶
ÆÎÌïѧԺ»·¾³ÓëÉúÎ﹤³ÌѧԺ×ÊÔ´Óë»·¾³×¨Ë¶£¨»·¾³¹¤³Ì·½Ïò£© ¿ª·Åµ÷¼ÁÕÐÉú
ÒѾÓÐ12È˻ظ´
Õ㽺£Ñó´óѧʯÓÍ»¯¹¤Óë»·¾³Ñ§ÔºÕÐÊÕ¹¤¿Æµ÷¼ÁÉú£¨Ñ§Ë¶¡¢×¨Ë¶¾ù¿É£¬ÏßÉÏÃæÊÔ£©
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ293È˻ظ´
Õ㽺£Ñó´óѧʯÓÍ»¯¹¤Ñ§Ôº½ÓÊÕ¹¤¿Æµ÷¼Á£¨Ñ§Ë¶¡¢×¨Ë¶¾ù¿É£¬½üÆÚÏßÉÏÃæÊÔ£©
ÒѾÓÐ8È˻ظ´
µ÷¼ÁÕÐÉú
ÒѾÓÐ1È˻ظ´
ʵ¼ÊÆøÌåÄÚѹǿµÄ΢¹Û»úÖÆ»ò½«¸Äд--------´ÓÒ»¸ö»ù±¾µÄÁ¦Ñ§ÑðÃý˵Æð
ÒѾÓÐ1È˻ظ´
µ÷¼ÁÕÐÉú
ÒѾÓÐ0È˻ظ´
Õ㽺£Ñó´óѧʯÓÍÓëÌìÈ»Æø¹¤³Ìרҵ½ÓÊÕ¹¤¿Æµ÷¼Á£¨13ÈÕÔçÉϽØÖ¹£¬ÏßÉÏÃæÊÔ£©
ÒѾÓÐ0È˻ظ´
±±·½¹¤Òµ´óѧ´¢Äܼ¼Êõ02µç»¯Ñ§´¢ÄÜ£¨µç³Ø£©·½ÏòµÚ¶þ´Îµ÷¼Á£¬4ÔÂ12ÈÕ22:00µ÷¼Áϵͳ¹Ø±Õ
ÒѾÓÐ2È˻ظ´
µ÷¼ÁÕÐÉú
ÒѾÓÐ0È˻ظ´
µ÷¼ÁÕÐÉú
ÒѾÓÐ3È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
gaussian ÊÇÈçºÎ½øÐв¿·ÖÓÅ»¯µÄ£¿
ÒѾÓÐ5È˻ظ´
gaussian¼ÆËã
ÒѾÓÐ4È˻ظ´
Çë½Ì£ºorca ÖÐÓÃCCSD(T)¼ÆËãµ¥µãÄܳö´í--ÌáʾÄÚ´æ²»×ã ¸ÃÔõô°ì£¿
ÒѾÓÐ10È˻ظ´
¼ÆËãÐýתÄÜÀÝÓÃÊÆÄÜÃæÉ¨ÃèÖ®ºó»¹ÓÃÕÒ¹ý¶É̬Âð£¿ÎÒÊÇÐÂÊÖ£¬Ï£Íû´ó¼Ò¸øÓë°ïÖú¡£[/font]
ÒѾÓÐ3È˻ظ´
Èý¸öÔ×ÓÖ®¼äµÄÊÆÄÜÃæÉ¨ÃèÔõô×ö£¿
ÒѾÓÐ5È˻ظ´
vasp ɨÃèÊÆÄÜÃæ
ÒѾÓÐ6È˻ظ´
¹ØÓÚÊÆÄÜÃæÉ¨Ã裡£¡
ÒѾÓÐ11È˻ظ´
ÐÂÊÖÇóÖú£ºgaussian03ÀïÔõô½øÐÐÊÆÄÜÃæÉ¨Ãè¼ÆË㣡
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿ËÄܰïÎÒÓÃGaus03×öһ϶¡¶þÏ©µÄÊÆÄÜÃæÉ¨Ãè
ÒѾÓÐ25È˻ظ´
¡¾ÇóÖú¡¿ÊÆÄÜÃæ³ö´í
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿ÊÆÄÜÃæÉ¨Ãè
ÒѾÓÐ4È˻ظ´
ÓÎ×Ó8921
Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)
ÓÎ×Ó8921
- Ó¦Öú: 12 (СѧÉú)
- ½ð±Ò: 8915.2
- É¢½ð: 132
- ºì»¨: 5
- Ìû×Ó: 6402
- ÔÚÏß: 750.9Сʱ
- ³æºÅ: 685694
- ×¢²á: 2009-01-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

5Â¥2011-08-17 12:24:36
lb1586551
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 2289.5
- É¢½ð: 3
- ºì»¨: 1
- Ìû×Ó: 216
- ÔÚÏß: 33.8Сʱ
- ³æºÅ: 641019
- ×¢²á: 2008-10-30
- ÐÔ±ð: GG
- רҵ: »¯Ñ§»·¾³ÎÛȾÓ뽡¿µ
2Â¥2011-01-14 20:02:00
yflchx
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 19 (СѧÉú)
- ½ð±Ò: 952.6
- É¢½ð: 3140
- ºì»¨: 14
- Ìû×Ó: 590
- ÔÚÏß: 3086.6Сʱ
- ³æºÅ: 766553
- ×¢²á: 2009-05-09
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
|
ÄãËãµÄ¿Ï¶¨ÊÇ¿ª¿Ç²ãµÄÌåϵ¡£ ÊÔÊÔSCF=QC |
3Â¥2011-01-14 22:00:09
tianlihuaÌï
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 269.5
- Ìû×Ó: 176
- ÔÚÏß: 15.1Сʱ
- ³æºÅ: 1277304
- ×¢²á: 2011-04-25
- רҵ: ´ß»¯»¯Ñ§
4Â¥2011-07-24 19:38:56













»Ø¸´´ËÂ¥
20