| ²é¿´: 2073 | »Ø¸´: 6 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
charityqiľ³æ (СÓÐÃûÆø)
|
[½»Á÷]
¡¾ÇóÖú¡¿dmol¹ý¶É̬ȷÈÏ ÒÑÓÐ1È˲ÎÓë
|
||
|
1¡£ Èç¹ûÓÃTS opt½øÐйý¶É̬µÄÓÅ»¯ºó£¬¸ÃÔõôȷÈÏÕâÊÇÕæÕýµÄ¹ý¶ÉÌ¬ÄØ£¬»òÕß˵ÔõôÓÃTS confirmation£¿Ð»Ð»´ó¼Ò¡£ 2¡£ ¶ÔÓÚ¹ý¶Éֻ̬ÄÜÓÐÒ»¸öÐ鯵Â𣿻¹ÊÇ˵¶àÓàµÄƵÂÊÇ¿¶ÈСÓÚ¶àÉپͿÉÒÔ½ÓÊÜÄØ£¿Ð»Ð»´ó¼Ò |
» ²ÂÄãϲ»¶
Ò»Ö¾Ô¸»ªÖÐũҵ071010£¬320Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
ҩѧÇóµ÷¼Á
ÒѾÓÐ13È˻ظ´
Çóµ÷¼ÁÍÆ¼ö
ÒѾÓÐ4È˻ظ´
290µ÷¼ÁÉúÎï0860
ÒѾÓÐ40È˻ظ´
085400µç×ÓÐÅÏ¢Àࣨ´¨´ó¿ØÖƹ¤³Ì£©Çóµ÷¼Á¿É¿çרҵ ÇóÀÏʦÁªÏµ
ÒѾÓÐ6È˻ظ´
²ÄÁϹ¤³Ì281»¹Óе÷¼Á»ú»áÂð
ÒѾÓÐ42È˻ظ´
273Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
ҩѧ305Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
Çóµ÷¼ÁѧУ
ÒѾÓÐ12È˻ظ´
ɽ¶«Ê¡»ù½ð2026
ÒѾÓÐ8È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¹ØÓÚdmol3½øÐйý¶É̬ËÑË÷ÖеÄenergy of barrier
ÒѾÓÐ12È˻ظ´
¹ØÓÚʹÓÃDmol3½øÐйý¶É̬ËÑË÷µÄÎÊÌ⣡
ÒѾÓÐ18È˻ظ´
»³Òɲ»´æÔÚ¹ý¶É̬µÄ·´Ó¦£¬DMOL3ÓÃLST/QST ¹ý¶É̬ËÑË÷£¬µÃµ½µÄ½á¹¹ºÍ²úÎïÒ»Ñù
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿dmol3 ¹ý¶É̬ÏûÐ鯵£¡£¡
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚDmol3ÖÐÏûÈ¥¹ý¶É̬µÄÐ鯵£¡£¡¼±£¡£¡
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿dmol ¼ÆËã¹ý¶É̬³öÏÖÁ½Ð鯵
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿dmol3¼ÆËã¹ý¶É½ðÊô
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿dmol ¼ÆËã¹ý¶É̬ÎÊÌâ
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿DMOL3ËÑË÷¹ý¶É̬¼ÆËãʧ°Ü¡ª¡ª¹ØÓÚÐ鯵
ÒѾÓÐ20È˻ظ´
¡¾ÇóÖú¡¿¹ý¶É̬ËÑË÷ʧ°ÜÔÒò£¿£¿
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿DMol3¹ý¶É̬ËÑË÷µÄÏà¹ØÎÊÌâ
ÒѾÓÐ6È˻ظ´
qdykswang
½ð³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 14 (СѧÉú)
- ½ð±Ò: 6416.1
- É¢½ð: 43
- ºì»¨: 5
- Ìû×Ó: 1198
- ÔÚÏß: 309.8Сʱ
- ³æºÅ: 1382019
- ×¢²á: 2011-08-28
- ÐÔ±ð: GG
- רҵ: ÊýÖµÔ¤±¨ÓëÊýֵģÄâ
¡ï
charityqi(½ð±Ò+1): лл²ÎÓë
charityqi(½ð±Ò+1): лл²ÎÓë
|
First of all, when your QST finishes, set up the TS Confirmation but click 'save files' instead of 'run.' It will create a folder with a name like <name> DMol3 TSConf with the files <name>_reac.car, <name>_prod.car, and <name>_intm.car. Delete the file <name>_intm.car. Leave that folder be for the moment, and go run your TS optimization. When it finishes, get the .car file and copy it into the DMol3 TSConf folder with the name <name>_intm.car. Finally, open the input file in DMol3 TSConf, and select 'Run Files' on the DMol3 dialog. This will fool DMol3 into using your own TS structure. |

6Â¥2013-12-10 22:52:56
lovemydog
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 374.7
- É¢½ð: 20
- Ìû×Ó: 101
- ÔÚÏß: 11.2Сʱ
- ³æºÅ: 878647
- ×¢²á: 2009-10-20
- ÐÔ±ð: GG
- רҵ: ²ÄÁÏ¿ÆÑ§Ó빤³Ì
¡ï ¡ï
charityqi(½ð±Ò+1):лл²ÎÓë
zzy870720z(½ð±Ò+1):ллÌáʾ 2010-10-05 09:55:08
charityqi(½ð±Ò+1): 2010-10-08 21:06:50
charityqi(½ð±Ò+1):лл²ÎÓë
zzy870720z(½ð±Ò+1):ллÌáʾ 2010-10-05 09:55:08
charityqi(½ð±Ò+1): 2010-10-08 21:06:50
| ÒªÓÃTS confirmationÈ·Èϵġ£¹ý¶Éֻ̬ÄÜÓÐÒ»¸öÐ鯵£¬¶øÇÒ¾ø¶ÔÖµ´óÓÚ100²Å±È½Ï¿É¿¿ |
2Â¥2010-10-05 09:42:12
charityqi
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 2786.7
- É¢½ð: 9
- ºì»¨: 1
- Ìû×Ó: 244
- ÔÚÏß: 52Сʱ
- ³æºÅ: 461394
- ×¢²á: 2007-11-18
- רҵ: »¯Ñ§·´Ó¦¹¤³Ì
3Â¥2010-10-08 21:06:40
liancsh
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 3 (Ó×¶ùÔ°)
- ½ð±Ò: 124.6
- É¢½ð: 12
- ºì»¨: 4
- Ìû×Ó: 101
- ÔÚÏß: 98.9Сʱ
- ³æºÅ: 927362
- ×¢²á: 2009-12-14
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡ï ¡ï
charityqi(½ð±Ò+1):лл²ÎÓë
sunyang1988(½ð±Ò+1): ллָµã 2011-03-12 10:56:35
charityqi(½ð±Ò+1):лл²ÎÓë
sunyang1988(½ð±Ò+1): ллָµã 2011-03-12 10:56:35
|
×öTS CONFIRMATION ʱÐèÒªµÄ¹ì¼£ÎļþÊÇTS Search ¹ý³ÌÖвúÉúµÄxtdÎļþ£¬¶ø²»ÊÇTS optimization ¹ý³ÌÖеĹ켣Îļþ¡£ TS optimization ÊÇÒ»¸ö¾«Á¶¹ý¶É̬µÄ¹ý³Ì£¬ÒªÏëÔÚDemolÖÐÈ·¶¨¹ý¶É̬ÊDz»ÄÜÓÃËüµÄ·¾¶ÎļþµÄ¡£ |
4Â¥2011-03-12 08:28:37














»Ø¸´´ËÂ¥
5