[CPMD-list] Vanderbilt uspp transferability

[J.C.Wojdel at tnw.tudelft.nl]

	Dear CPMD users,
I recently stumbled on a problem when using uspps for transition metal
complexes: the uspps do not seem to be transferable between
configurations that differ in the spin state.
Is anyone aware of some literature concerning transferability of uspps
for hi/lo-spin states (like in weak/strong ligand field), or on
influence of pseudization method (number of beta-functions etc) on
recapturing the proper spin state of the complex?
Any pointers even remotely related would be appreciated.
Regards,
	Jacek Wojdel

P.S. My apologies if you've got this e-mail twice via CCL as well.
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|from: J.C.Wojdel                     |
|      J.C.Wojdel at tnw.tudelft.nl      |
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