CCL:G: Relaxed scan using GDIIS with Gaussian

 Sent to CCL by: "gnli" [gnli,+,dicp.ac.cn]
 Why it need to add the line "* N2 N3 * R"?
 Isn't the purpose scan the N1 N2 N3 N4 ?
 Thank you for a explanation!
 best wishes
 Guanna Li
 gnli*|*dicp.ac.cn
 -----Original Message-----
 > From: owner-chemistry*|*ccl.net [mailto:owner-chemistry*|*ccl.net]
 Sent: Friday, November 07, 2008 4:33 PM
 To: Li, Guanna
 Subject: CCL:G: Relaxed scan using GDIIS with Gaussian
 Sent to CCL by: "Jose Pedro Ceron" [jpceron:um.es]
 Dear Gianluca,
 You only have to include in calculation route the Modredundant keyword
 instead of Z-matrix. In the case of dihedral dih9=N1-N2-N3-N4 your input
 should be:
 #P PM3  opt=(tight,gdiis,modredundant) gfinput gfprint IOP(6/7=3) pop=full
 Then Z-matrix and geometrical parameters.
 (Blank line)
 * N2 N3 * R
 N1 N2 N3 N4 0.000 S 35 10.0
 You have more information in G03 Manual, Opt keyword, Relaxed Potential
 Energy.
 And that's all. I hope this helps you.
 Jose P. Ceronhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt--
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