<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div>Dear All, <br> I am trying to run some HF and MCSCF calculations with C2V symmetry. I want to use a lower symmetry (C2 symmetry). <br> My molecule geometry is given in C2V. When I run the calculations with no symmetry specifications, MOLPRO reads that the point group is C2V but when I try to lower the symmetry, I got the following error message: <br><br><span style="font-style: italic;"> Attempt to include non-existent symmetry XY</span><br style="font-style: italic;"><span style="font-style: italic;"> Because of noorient option, program will not align to your requested symmetry elements</span><br style="font-style: italic;"><span style="font-style: italic;"> Try again with different symmetry request</span><br style="font-style: italic;"><span style="font-style: italic;"> This error can
also happen in geometry optimizations that specify symmetry-breaking internal coordinates in terms of active variable</span><br> <br><span style="font-style: italic;"> User-specified symmetry elements: XY</span><br style="font-style: italic;"><span style="font-style: italic;"> Symmetry elements: Y</span><br style="font-style: italic;"><span style="font-style: italic;"> ? Error</span><br style="font-style: italic;"><span style="font-style: italic;"> ? Symmetry error</span><br style="font-style: italic;"><span style="font-style: italic;"> ? The problem occurs in zmatrix.f:zmat_evaluate</span><br style="font-style: italic;"> <br style="font-style: italic;"><span style="font-style: italic;"> ERROR EXIT</span><br style="font-style: italic;"> <br> I do not understand what is wrong. Can you please help me in running the calculations with lower symmetry? <br> My input file is attached to the end of this email. <br> <br> Best wishes,<br> Sherin
Alfalah<br> <br><span style="text-decoration: underline;"> My input file looks as it follows:</span><br style="text-decoration: underline;"> <br> <table cellpadding="0" cellspacing="0" width="100%"> <tbody><tr> <td> file,2,/------------/cpdhp_ci_c2.wf<br> basis=VDZ<br> geomtyp=xyz<br> !geometry={nosymm,<br> geometry={<br> PLANEYZ,xy<br> 20<br>oriented geometry<br> H 0.0 0.0 2.363560<br> C 0.0 0.0 -2.89146<br> C -1.155990 0.0 -3.72665<br> C 1.155990 0.0 -3.72665<br> C -0.7164820 0.0 -5.05085<br> C 0.7164820 0.0 -5.05085<br> N 0.0 0.0 1.36437<br> C 0.0 0.0 -1.42023<br> C 0.0 -1.186 0.701577<br> C 0.0 1.186 0.701577<br> C 0.0 -1.20632 -0.67265<br> C 0.0 1.20632 -0.67265<br> H 0.0 -2.07508 1.3125<br> H 0.0 2.07508 1.3125<br> H 0.0 -2.15353 -1.18977<br> H 0.0 2.15353 -1.18977<br> H -2.18228 0.0 -3.38497<br> H 2.18228 0.0 -3.384977<br>
H -1.34835 0.0 -5.92822<br> H 1.34835 0.0 -5.92822<br> }<br> <br> gprint,orbitals,civector<br> <br> hf<br> wf,charge=0,spin=0<br> put, molden, cpdhp_ci_scf.molden<br> <br> <br> </td> </tr> </tbody></table> </div></div><br>Send instant messages to your online friends http://uk.messenger.yahoo.com </body></html>