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[ Last edited by lyy880530 on 2010-12-7 at 19:34 ]
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Сºì¶¹(½ð±Ò+3):¸Ðл½»Á÷ 2010-12-08 08:44:34
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2Â¥2010-12-07 22:31:18
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mchen10

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lyy880530(½ð±Ò+8): 2010-12-11 10:50:35
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Originally posted by lyy880530 at 2010-12-07 19:31:00:
¼ÆËãµÄÌåϵÓÐÁ½¸ö¹ý¶É̬µÄÄÜÁ¿¶¼±ÈÓëÆäÏàÁ¬µÄÒ»²à¼«Ð¡ÖµµÄÄÜÁ¿µÍ£¬²¢Çҵ͵ĶàµÄÄǸö´ïµ½ÁË7kcal/mol£¬´Ó¹ý¶É̬µÄÕñ¶¯·½Ê½ÉÏ¿´£¬Ó¦¸ÃÊÇÕýÈ·µÄ£¬»ù̬ºÍ¼¤·¢Ì¬ÕÒµ½µÄ¹ý¶É̬µÄ½á¹¹Ò²²î²»¶à¡£ÅÜIRCûÓÐÕý³£½áÊø£¬µ«ÊÇÈ¡ ...

how big is the imaginary frequency? what method did you use? have you counted in the complexation energies?

if you are using DFT method with HF exchange as a component, for instance b3lyp, it could be the symmetry breaking in the density.
3Â¥2010-12-08 04:09:28
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lyy880530

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Originally posted by mchen10 at 2010-12-08 04:09:28:


how big is the imaginary frequency? what method did you use? have you counted in the complexation energies?

if you are using DFT method with HF exchange as a component, for instance b3lyp, i ...

Ð鯵ÊÇ848.18£¬ÊÇÓõÄB3LYP·½·¨¡£
complexation energies ºÍsymmetry breakingÔõô¿¼ÂÇ£¬¶¼»á²úÉúʲôӰÏìÄØ
4Â¥2010-12-08 09:18:09
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mchen10

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Originally posted by lyy880530 at 2010-12-08 09:18:09:

Ð鯵ÊÇ848.18£¬ÊÇÓõÄB3LYP·½·¨¡£
complexation energies ºÍsymmetry breakingÔõô¿¼ÂÇ£¬¶¼»á²úÉúʲôӰÏìÄØ

it looks like a good Transition state since the iFreq is big.

check if you have ignored the complexation.

for example: A + B = C reaaction, X is the transition state

it is possible that E(X) < E(A) + E(B), because A and B and form weakly bonding complex A - - B, which lower the energy of the system. This gives E(X) > E(A - - B), and X is the valid transition state.

Hope this could fit your case ..
5Â¥2010-12-08 11:05:40
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yan824

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lyy880530(½ð±Ò+8): 2010-12-11 10:51:49
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yan824

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lyy880530(½ð±Ò+2): 2011-01-04 20:11:18
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mscic

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lyy880530(½ð±Ò+3): 2011-01-04 20:10:16
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yan824

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