<div dir="ltr"><div>Dear molpro experts,<br><br></div>I try to calculate density matrix with MRCISD and I see following warning after each iteration. <br><div><div><br>ITER. STATE ROOT    SQ.NORM    CORR.ENERGY  TOTAL ENERGY  ENERGY CHANGE      DEN1     VAR(S)   VAR(P)     TIME<br>   1    1    1    1.00000000    0.00000000 -248.33817671    0.00000000   -0.96086961 0.85D-01 0.22D+00  372.36<br>   1    2    2    1.00000000    0.00000000 -248.15996828    0.00000000   -0.98895578 0.10D+00 0.22D+00  372.36<br>   1    3    3    1.00000000    0.00000000 -248.12199911    0.00000000   -0.96817064 0.86D-01 0.22D+00  372.36<br><br> Using GA buffers in DKEXTS. Buffer size= 353.62 MW, File size= 554.05 MW, Incore buffer=  75.90 MW<br><br>Warning: trying to exceed free GA space of   8.00 MW<br><br></div><div>Should I be concerned about that? May my calculations fail to calculate Mulliken population further on?<br><br></div><div>Best wishes,<br><br></div><div>Dawid Grabarek<br></div></div></div>