[molpro-user] geometry optimization

[Martin Spenke]

Dear all, 
When performing geometry optimization with no symmetry i get following error : -------------------------------------------------------------------------------------------------------- Generated   8 symmetrical displacements irec=                     1   ifil=                     2 No orbitals found. Please make sure that the orbitals are stored on file 2 or 3 In geometry optimizations they must not be saved on file 1! ? Error ? No orbitals found ? The problem occurs in muochk--------------------------------------------------------------------------------------------------------my input :--------------------------------------------------------------------------------------------------------memory,1000,mgthresh,energy=1.d-05!symmetry, nosymangstromgeomtyp=xyzgeometry={ H    -0.823239     1.844549     0.000000 O     0.066785     1.489847     0.000000 H    -0.055517     0.532326     0.000000 O    -0.062278    -1.416162     0.000000 H     0.403606    -1.773278     0.759239 H     0.403606    -1.773278    -0.759239}
basis=aug-cc-pVQZFILE,2,H4O2.WFU,NEW
{hf;orbital,ignore_error=1;wf,20,1;}!---------------------------------------{multi;orbital,ignore_error=1;occ,12;closed,7;frozen,7;wf,20,sym=1;state,12;pspace,1.7;}
{mrci;orbital,ignore_error=1;occ,12;closed,7;core,7;wf,20,sym=1;state,1;pspace,1.7;}
e1=energy(1)optg,variable=e1--------------------------------------------------------------------------------------------------------------

BestsMartin
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