Re: CCL:Re: about PES scan

[Xavier ASSFELD <Xavier.Assfeld # - at - # lctn.uhp-nancy.fr>]

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             Xavier.Assfeld # - at - # lctn.uhp-nancy.fr
 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