Hi, I am facing the problem of dmol3 failure at e-291 of perl script. Then i tried to perform the same task of Eatt calculation directly doing dmol3 on vacuum slab cosmo water on 1 0 -1 surface , again memory allocating problem is persisting as in script (10-1.outmol file attached). This may be due to some technical issue of MS 4.2 version. Kindly help me to sort it