To the list, and
especially the original poster:
I finally did
something I should have done earlier, and checked the published literature.
:-)
It does turn out to be a much more difficult computational chemistry
problem than it looks!
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Electronic structures of Pd4 and Pt4Complete active
space multiconfiguration self‐consistent field (CAS‐MCSCF)
followed by multireference configuration interaction computations which included
up to 4.1 million configurations and correlated all 40 electrons of Pd4 and Pt4
were made. Relativistic effective core potent... |
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--David
Shobe