| ²é¿´: 1101 | »Ø¸´: 6 | ||
ronnie5031ͳæ (СÓÐÃûÆø)
|
[ÇóÖú]
¡¾ÇóÖú¡¿¹ØÓÚʯīϩµÄÀíÂÛÑо¿
|
| ÓÐûÓÐ×öʯīϩÀíÂÛ¼ÆËãµÄÅóÓÑ£¬ÇëÎÊÓÃʲôÈí¼þ°¡£¬Óøß˹¿ÉÒÔÄ£ÄâÂð£¬ÈçºÎ½¨Ä£°¡ |
» ²ÂÄãϲ»¶
°ïÎÒµÄÓ¢Óï¿ÚÓïÀÏʦÕÒѧÉú
ÒѾÓÐ4È˻ظ´
¼ÆËãÈý½×Á¦³£ÊýÓÃthirdorderÀ©°ûʱ²ÎÊýÈçºÎÑ¡Ôñ£¿ÁÙ½üÔ×ÓÊýÔõôȡֵ
ÒѾÓÐ7È˻ظ´
ÎïÀíѧIÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ273È˻ظ´
2026ÄêÑ»·¾¼Ã¹¦ÄܲÄÁϹú¼Ê»áÒ飨ICFMCE 2026£©
ÒѾÓÐ0È˻ظ´
2026ÄêµÚÎå½ìµçÆø¡¢µç×ÓÓëÐÅÏ¢¹¤³Ì¹ú¼Ê»áÒ飨ISEEIE 2026£©
ÒѾÓÐ0È˻ظ´
¹þ¶û±õÀí¹¤´óѧÎïÀíϵÕÐÊÕÎïÀíѧ¿¼Ñе÷¼Á
ÒѾÓÐ4È˻ظ´
0702Ò»Ö¾Ô¸¼ª´óBÇøÇóµ÷¼Á
ÒѾÓÐ5È˻ظ´
Çóµ÷¼Á
ÒѾÓÐ0È˻ظ´
0702Ò»Ö¾Ô¸¼ª´óBÇøÇóµ÷¼ÁÓÐÂÛÎÄ
ÒѾÓÐ0È˻ظ´
ÇëÎÊ»¹ÓÐûÓÐÓÃLatexдÎÄÕµÄС»ï°éÃÇ£¿
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÓйØÊ¯Ä«Ï©ÄÜ´ø½á¹¹µÄ¼ÆËã
ÒѾÓÐ11È˻ظ´
¹ØÓÚʯīϩÏÖÔڵķ¢Õ¹Ç÷ÊÆÒÔ¼°Ó¦ÓÃǰ¾°£¡
ÒѾÓÐ10È˻ظ´
¹ØÓÚʯīϩµÄÄÜ´ø½á¹¹
ÒѾÓÐ8È˻ظ´
¹ØÓÚʯīϩ¹âѧÐÔÖÊ
ÒѾÓÐ5È˻ظ´
¹ØÓÚʯīϩƬ²ãÓëʯīµÄÇø±ð
ÒѾÓÐ11È˻ظ´
̽ÌÖʯīϩ´øÏ¶Ó볬°üÐÎ×´µÄ¹ØÏµ£¿
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿ÇóÂÛÎÄ¡¶‘ªÓõÚÒ»ÔÀíÃܶȷºº¯ÀíÕ“Ñо¿åƒÔÚß^¶É½ðŒÙÉϵĆΌÓʯīϩµÄÄÜŽ§½Y˜‹
ÒѾÓÐ4È˻ظ´
¡¾ÌÖÂÛ¡¿Ê¯Ä«Ï©ÊÇ×îÓ²µÄ²ÄÁÏÂð£¿
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚʯīϩÎü¸½ï®Ô×Óºó×ÔÐý¶àÖØ¶ÈÑ¡ÔñµÄÎÊÌâ
ÒѾÓÐ10È˻ظ´
¡¾ÌÖÂÛ¡¿Ê¯Ä«Ï©Óë̼ÄÉÃ׹ܣºÒ»ÑùµÄǰÉú£¬²»Ò»ÑùµÄ½ñÊÀ
ÒѾÓÐ25È˻ظ´
¡¾ÌÖÂÛ¡¿´ÓʯīϩµÃ½±Ïë³öÈ¥
ÒѾÓÐ15È˻ظ´
ronnie5031
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1256.5
- É¢½ð: 37
- ºì»¨: 1
- Ìû×Ó: 108
- ÔÚÏß: 35.2Сʱ
- ³æºÅ: 609698
- ×¢²á: 2008-09-22
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
2Â¥2011-10-27 08:43:16
ronnie5031
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1256.5
- É¢½ð: 37
- ºì»¨: 1
- Ìû×Ó: 108
- ÔÚÏß: 35.2Сʱ
- ³æºÅ: 609698
- ×¢²á: 2008-09-22
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
3Â¥2011-10-28 19:21:38
ChemiAndy
ľ³æ (ÕýʽдÊÖ)
- ¼ÆËãÇ¿Ìû: 1
- Ó¦Öú: 52 (³õÖÐÉú)
- ½ð±Ò: 2573.3
- É¢½ð: 18
- ºì»¨: 104
- Ìû×Ó: 590
- ÔÚÏß: 553.8Сʱ
- ³æºÅ: 836907
- ×¢²á: 2009-08-30
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï ¡ï
cenwanglai(½ð±Ò+2): Ц¶ø²»Óï~ 2011-10-29 10:08:49
cenwanglai(½ð±Ò+2): Ц¶ø²»Óï~ 2011-10-29 10:08:49
| Â¥Ö÷Ì«ÀÁÁË£¬Ëæ±ã´ò¿ªJPC£¬ JCPËÑ graphene simulation¿´¿´±ðÈËÓÃʲôËãµÄÔõôËãµÄ²»¾ÍºÃÁË£¿×ÔÖúÕßÌìÖúÖ® |
4Â¥2011-10-29 08:52:34
ronnie5031
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1256.5
- É¢½ð: 37
- ºì»¨: 1
- Ìû×Ó: 108
- ÔÚÏß: 35.2Сʱ
- ³æºÅ: 609698
- ×¢²á: 2008-09-22
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
5Â¥2011-10-29 20:17:16
ChemiAndy
ľ³æ (ÕýʽдÊÖ)
- ¼ÆËãÇ¿Ìû: 1
- Ó¦Öú: 52 (³õÖÐÉú)
- ½ð±Ò: 2573.3
- É¢½ð: 18
- ºì»¨: 104
- Ìû×Ó: 590
- ÔÚÏß: 553.8Сʱ
- ³æºÅ: 836907
- ×¢²á: 2009-08-30
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
6Â¥2011-10-30 05:03:38
ronnie5031
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1256.5
- É¢½ð: 37
- ºì»¨: 1
- Ìû×Ó: 108
- ÔÚÏß: 35.2Сʱ
- ³æºÅ: 609698
- ×¢²á: 2008-09-22
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
ÊäÈëÎļþ£º %chk=B97D-graphene.chk %mem=3000MB %nproc=4 #P opt B97D/3-21G PBC(NKPoint=20) SCF=(MaxCycle=200) iop(5/33=3) POP=FULL GFINPUT 123456 0 1 C 2.473700 -1.432137 0.000000 C 1.235283 0.712863 0.000000 C -0.003133 2.857864 0.000000 C 4.950533 -1.432137 0.000000 C 3.712117 0.712863 0.000000 C 2.473700 2.857864 0.000000 C 7.427366 -1.432137 0.000000 C 6.188950 0.712863 0.000000 C 4.950533 2.857864 0.000000 C 1.238700 -0.719109 0.000000 C 0.000283 1.425891 0.000000 C -1.238133 3.570892 0.000000 C 3.715533 -0.719109 0.000000 C 2.477117 1.425891 0.000000 C 1.238700 3.570892 0.000000 C 6.192366 -0.719109 0.000000 C 4.953950 1.425891 0.000000 C 3.715533 3.570892 0.000000 TV 2.469945 0.000031 0.000000 TV 1.231528 2.145031 0.000000 TV -0.006888 4.290032 0.000000 TV 4.946778 0.000031 0.000000 TV 3.708362 2.145031 0.000000 TV 2.469945 4.290032 0.000000 TV 7.423611 0.000031 0.000000 TV 6.185195 2.145031 0.000000 TV 4.946778 4.290032 0.000000 TV -1.234945 2.139051 0.000000 TV -2.473362 4.284051 0.000000 TV -3.711778 6.429052 0.000000 TV 1.241888 2.139051 0.000000 TV 0.003472 4.284051 0.000000 TV -1.234945 6.429052 0.000000 TV 3.718721 2.139051 0.000000 TV 2.480305 4.284051 0.000000 TV 1.241888 6.429052 0.000000 ËãÁËÁ½¸öµãÖ®ºó³öÏÖÈçÏ´íÎó£º onvergence failure -- run terminated. Error termination via Lnk1e in /home/chem/g09/l502.exe at Sat Oct 29 14:26:56 2011. Job cpu time: 0 days 0 hours 14 minutes 10.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 |
7Â¥2011-10-30 15:02:07













»Ø¸´´ËÂ¥