! FMS-Molpro does not support parallel execution. if(NPROC_MPP.gt.1) then skipped endif if(.not.modul_aims) then skipped endif SYMMETRY,nosym ORIENT,noorient GEOMTYP=xyz GEOMETRY={ 6 ethylene ground-state geom C 0.0000000031 0.0000000000 0.6768496105 C -0.0000000013 0.0000000000 -0.6768496105 H -0.0000000017 0.9131426983 -1.2402810929 H -0.0000000095 0.9131426983 1.2402810929 H -0.0000000159 -0.9131426983 1.2402810929 H 0.0000000047 -0.9131426983 -1.2402810929 } BASIS=6-31g** MPINIT={ hf } MPCALC={ ! Calculate Energy and Forces show,itimestep,itrj; hf ener( 1 )=energy( 1 ) if(status.lt.0) then text,ERROR: could not converge SCF. STOP endif pop;density force } aims,dir='./aims_ethyl_HF'