From owner-chemistry@ccl.net Sun Oct 17 09:21:00 2021 From: "Visvaldas K. coyote_v2002(a)yahoo.com" To: CCL Subject: CCL: Transition state having more than one imaginary mode Message-Id: <-54477-211017044940-24361-1BPXhIw4m0+G+i6ekuCq2w()server.ccl.net> X-Original-From: "Visvaldas K." Content-Type: multipart/alternative; boundary="----=_Part_1945764_335309610.1634460557085" Date: Sun, 17 Oct 2021 08:49:17 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002()yahoo.com] ------=_Part_1945764_335309610.1634460557085 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable All I can say, you must try harder (to eliminate those extra imaginary fre= quencies). Since you didn't say nothing about your calculations or your sys= tem, the best bet is to constrained minimization, but probably already know= that. Otherwise, we have no crystal ball to to tell more! Good luck, Vis On Saturday, October 16, 2021, 07:49:12 AM GMT+1, SUMANGLA ARORA aroras= umangla- -gmail.com wrote: =20 =20 =20 Sent to CCL by: "SUMANGLA=C2=A0 ARORA" [arorasumangla*_*gmail.com] Dear All, I am getting three imaginary modes in a transition state viz., i1300, i400,= =20 i50. Out of them, i1300 is the correct one which has the vibrational mode w= e=20 were expecting. How can we eliminate the other imaginary modes?. I have tri= ed=20 to eradicate the i400 imaginary mode by taking the geometry on both ends of= the=20 vibrational mode (i400), but this is not working. Thanks -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_1945764_335309610.1634460557085 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

All I can say, you must try = harder (to eliminate those extra imaginary frequencies). Since you didn't s= ay nothing about your calculations or your system, the best bet is to const= rained minimization, but probably already know that. Otherwise, we have no = crystal ball to to tell more!

<= br>

Good luck,

Vis

=20

=20

On Saturday, October 16, 2021, 07:49:12 AM GMT+1, SUMAN= GLA ARORA arorasumangla- -gmail.com <owner-chemistry:_:ccl.net> wrote:

Sent to CC= L by: "SUMANGLA ARORA" [arorasumangla*_*gmail.com]

Dear All,

I am getting three imaginary m= odes in a transition state viz., i1300, i400,

i5= 0. Out of them, i1300 is the correct one which has the vibrational mode we =

were expecting. How can we eliminate the other i= maginary modes?. I have tried

to eradicate the i= 400 imaginary mode by taking the geometry on both ends of the

vibrational mode (i400), but this is not working.

Thanks=

-=3D This is automatically added to each m= essage by the mailing script =3D-

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