Subject: CCL: Vanderbilt uspps transferability

From: Jacek Wojdel <J.C.Wojdel_at_tnw.tudelft.nl>
Date: Thu, 9 Oct 2003 11:35:23 +0200

Dear CCLers,
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
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|from: J.C.Wojdel                     |
|      J.C.Wojdel_at_tnw.tudelft.nl      |
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