Symmetry problem

[Abdeljabbar Jaddi]

Dear molpro users,

Hi,

I am trying to run a molpro job and got some error with the symmetry.

Can anyone help me to resolve the issue?

 The request for symmetry elements X, cannot be honoured
 ? Error
 ? Symmetry problem
 ? The problem occurs in zmatrix.f:zmat_orient

 GLOBAL ERROR fehler on processor   0


 *** *** ***

INPUT
 ***,second
      gprint,orbitals,civector
      angstrom;
       geometry={C1
                 C2,C1,r1
                 O3,C1,r2,C2,a1
                 H4,C1,4.0,C2,a2,O3,d1
                 H5,C2,4.0,C1,a3,O3,d2
                 H6,C2,r5,C1,a4,H5,d3
                 H7,C2,r6,C1,a5,H5,-d3}
      r1=1.53142886 ang, r2=1.21326512 ang, r3=4.0 ang, r4=4.0 ang, r5=1.10626409 ang, r6=1.10626409 ang, a1=124.38656784, a2=114.97088682, a3=111.11894725, a4=109.08515994, a5=109.08515994, d1=180, d2=180, d3=120
      basis=avtz
      hf
      {multi;
      occ,11,3;
      closed,5,0;
      wf;state,1
      canonical,ci;}
     {rs2,MIX=1,INIT
       wf;state,1,1;}
     optg

[Hans-Joachim Werner]

You should fix the geometry parameters which can change the symmetry (without looking in detail I guess d1, d2). Either write the fixed values (180) directly into the z-matrix, or add directive inactive,d1,d2 after the optg command.
Best regards
Joachim Werner

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[Abdeljabbar Jaddi]

Hi,

thanks,

I did that but i have  the same problem. I would like to do the optimization of dissociation of H4 and H5 at 4 angstrom.

Best regards

JADDI