| 12:40:01 AM PDT - Fri, Jun 28th 2013 |
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Gary,
I've started to check my basis set files vs the nwchem ones by comparing nwchem calculations where the basis sets are specified as
with computations where they are given with exponents and coefficients via ECCE.
I won't be able to check everything between H and Rn, but I'm picking out a couple of elements from different locations in the periodic table and comparing the energies.
Is there any specific time-frame I should work towards? And what would be your preferred way of obtaining the files?
/Andy
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