| 7:47:27 PM PDT - Thu, Jul 21st 2011 |
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ECP28MDF
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| I used the m06 functional. I have another question : for the Palladium dimer, by using ECP28MDF, NWChem counts the total number of electrons as 36 = 2*(Number of valence electrons=18) whereas for the AuPd system, where I used ECP60MDF for Au and ECP28MDF for Pd, the total number of electrons = 65 = 19(number of valence electrons of Au) + 46(atomic number of Pd). Does NWChem treat the dimer differently from AuPd or did I make a mistake in the code? Thanks.
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