Hello,

I am a DMol3 user and I run calculations remoltely at NCI.  Recently, I run some DMol3  calculations which include isotopes.  The OUTMOL file gave me the same energies and the excat same frequencies.  I think that the code did not read the MDF which specifies the isotope atoms.  Please find a sample of these calculations attached (D2O and H2O).   Could anyone please help me to figure out the problem?

Looking forward to hearing from you soon,

Best regards,

Ibrahim