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<body class='hmmessage'><div dir='ltr'>Dear molpro developers,<br><br>I think I found a small bug:<br>At least with my selfcompiled 2012.6 (ifort, mkl), when using restart,nogeom, multi will exit in an error ("?STATE SYMMETRY NOT POSSIBLE: 0") when only the geometry is defined and an old calculation is restarted directly with multi. As soon as one does a hf calculation before the multi block, even without using its orbitals, the cas-calculation works again. Some sample-inputs:<br><br>_____________________________________________________<br>*** generating orbitals 2140.2<br>memory,30,m<br><br>file,2,m1.wfu<br><br>basis,6-31g*<br><br>symmetry,nosym<br>orient,noorient<br>angstrom<br>geomtyp=xyz<br>geometry={<br>6<br><br>C 0.664951 -0.000010 0.000226<br>C -0.665046 -0.000041 -0.000253<br>H 1.230682 -0.724329 -0.000201<br>H 1.230546 0.924069 -0.000493<br>H -1.229776 0.824662 0.000576<br>H -1.230879 -0.824095 0.000283<br>}<br><br>hf<br><br>{multi<br>start,2100.2<br>closed,7<br>occ,9<br>state,2<br>natorb,2140.2}<br><br>---<br>_______________________________________________________<br>*** after copying m1.wfu to m2.wfu; this gives the error<br>memory,30,m<br><br>file,2,m2.wfu<br>restart,nogeom<br><br>basis,6-31g*<br><br>symmetry,nosym<br>orient,noorient<br>angstrom<br>geomtyp=xyz<br>geometry={<br>6<br><br>C 0.664951 -0.000010 0.000226<br>C -0.665046 -0.000041 -0.000253<br>H 1.230682 -0.724329 -0.000201<br>H 1.230546 0.924069 -0.000493<br>H -1.229776 0.824662 0.000576<br>H -1.230879 -0.824095 0.000283<br>}<br><br>{multi<br>start,2140.2<br>closed,7<br>occ,9<br>state,2<br>natorb,2140.2}<br><br>---<br>_____________________________________________________<br>*** after copying m1.wfu to m3.wfu; this works again, although the hf-orbitals are not used.<br>memory,30,m<br><br>file,2,m3.wfu<br>restart,nogeom<br><br>basis,6-31g*<br><br>symmetry,nosym<br>orient,noorient<br>angstrom<br>geomtyp=xyz<br>geometry={<br>6<br><br>C 0.664951 -0.000010 0.000226<br>C -0.665046 -0.000041 -0.000253<br>H 1.230682 -0.724329 -0.000201<br>H 1.230546 0.924069 -0.000493<br>H -1.229776 0.824662 0.000576<br>H -1.230879 -0.824095 0.000283<br>}<br><br>hf<br><br>{multi<br>start,2140.2<br>closed,7<br>occ,9<br>state,2<br>natorb,2140.2}<br><br>---<br> </div></body>
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