Subject: Re: CCL:Re: about PES scan

From: Xavier ASSFELD <[email-masked]>
Date: Fri, 12 Apr 2002 09:41:00 +0200

Hello,

You have too much variables for what you wanna do.
Since you optimize the geometry at each step, you will
end at the same final structure 600 times!
If you want to scan the CC distance in C2H2, you need to
freeze variable.
In fact the only variable that needs to be optimized is the
CH bond distance.
You could try this input file:

#p uhf/6-311g** opt=z-matrix  nosymm

pes scan yique 0.2-0.002

0 1
X
X 1 xx
C 1 cx1  2 acx1
C 2 cx2  1 acx2  3 da1
H 3 ch1  1 ach1  2 da2
H 4 ch1  2 ach2  1 da3

xx  0.5 S 600 0.002
ch1=1.0

cx1=2.0
cx2=2.0
acx1=90.
acx2=90.
ach1=90.
ach2=90.
da1=0.
da2=180.
da3=180.

Hope this helps.

-- 

                                      ...Xav

Ast. Pr. Xavier Assfeld             [email-masked]
Laboratoire de Chimie theorique     (T) 33 3 83 91 21 49
Universite Henri Poincare           (F) 33 3 83 91 25 30
F-54506 Nancy BP 239                http://www.lctn.uhp-nancy.fr