CCL: Problems finding TS



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
 --
 Lic. Oscar Odio Chac?
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