about Hg2+ and Cd2+ cations in water

Liu xiand... at gmail.com
Wed Oct 20 09:59:02 CEST 2010


Hi colleagues,

I want to look at the heavy metal cations such as Hg2+, Cd2+ in solutions.
I found GTH-PBE-q12 for Hg and GTH-PBE-q12 in GTH_POTENTIALS.
Are these potentials suitable ?
And, there are no basis_sets for these elements in BASIS_SET file. I found
those in BASIS_MOLOPT file. Are the errors in MOLOPT format significant for
these elements ?

Any suggestions are appreciated.

Thanks!
XiandongLiu
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