From owner-chemistry -x- at -x- ccl.net Sun Nov 4 07:21:00 2012 From: "uekstrom=-=gmail.com uekstrom=-=gmail.com" To: CCL Subject: CCL:G: ZPE in non-stationary points Message-Id: <-47838-121104070023-23863-lr/tBxSHL0tZUUqLF7Jzfw(0)server.ccl.net> X-Original-From: "uekstrom^gmail.com" Content-Type: multipart/alternative; boundary=f46d04463078d17e2604cdaa1c65 Date: Sun, 4 Nov 2012 13:00:18 +0100 MIME-Version: 1.0 Sent to CCL by: "uekstrom _ gmail.com" [uekstrom _ gmail.com] --f46d04463078d17e2604cdaa1c65 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable > Secondly, any stationary point will not do, since otherwise you will > have a saddle point, meaning that vibrations do not exist in some > directions, > You can compute a ZPE for the directions where you do have a positive hessian. This is easy to do if you have the full hessian on file (i.e. chk file in Gaussian). In this way you can correct transition states. Regards, Ulf Ekstr=F6m --f46d04463078d17e2604cdaa1c65 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Secondly, any stationary point will not do, since otherwise you will
have a saddle point, meaning that vibrations do not exist in some
directions,

You can compute a ZPE for the directio= ns where you do have a positive hessian. This is easy to do if you have the= full hessian on file (i.e. chk file in Gaussian).=A0 In this way you can c= orrect transition states.

Regards,
Ulf Ekstr=F6m
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