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lovemydog
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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
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3Â¥2010-10-08 21:06:40
liancsh
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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
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×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
tangbohejin
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5Â¥2011-03-12 12:22:28
qdykswang
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¡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
ϪˮÓÀºã
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7Â¥2014-11-28 21:21:56













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