CCL: Problems finding TS
- From: "Guanna Li" <gnli[A]dicp.ac.cn>
- Subject: CCL: Problems finding TS
- Date: Thu, 20 Dec 2007 09:00:50 +0800
I轫???供???€v')i?Dear Odio,
It seems like the ts state you calculate is not the real reaction transition
state. you can try QST2.
------------------
Guanna Li
2007-12-20
Best wishes
State Key Laboratory of Catalysis
Dalian Institute of Chemical Physics
Chinese Academy of Sciences
457 Zhongshan Road, Dalian 116023, China
Tel: +86-411-8437 9302
Email: gnli - at - dicp.ac.cn
-------------------------------------------------------------
发件人:Oscar Odio Chac? odio[#]imre.oc.uh.cu
发送日期:2007-12-20 02:16:30
收件人:Li, Guanna -id#3dv-
抄送:
主题:CCL:G: Problems finding TS
Sent to CCL by: Oscar Odio Chac? [odio---imre.oc.uh.cu]
Hello, CCLers:
I? trying to calculate the transition state of a radical
addition reaction to an olefin using Gaussian 98. The problem arises
because the output negative frequency does not correspond with vibrational
motion of the bond formed in the product, but corresponds to a motion
associated with a methyl group near the radical. So, what can I do?
Remove the methyl group?
In my opinion, this methyl group would have influence in the transition
state energy.
The overall system contains 47 atoms, 415 basis functions, 707 primitive
gaussians, 70 alpha electrons, 69 beta electrons. The command line was #
b3lyp/6-31g(d,p) opt=(modredundant, TS, noeigentest) freq.
Thanks in advance.
Oscar Odio
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