coupling matrix elements

[H.-J. Werner]

NACMs can only be computed with segmented basis sets (i.e., each
basis function is only in one contraction). This has nothing to do
with open- or closed-shell. You have to use a different basis set,
or modify the contraction scheme manually.
H.-J. Werner


Forwarded message:

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> Date: Wed, 22 Aug 2001 17:28:56 +1000 (EST)
> From: Dave Wilson <chdjw at alinga.newcastle.edu.au>
> Subject: coupling matrix elements
> In-reply-to: <200105261026.MAA17842 at tc2.theochem.uni-stuttgart.de>
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> 
> Does anybody know if it is possible to calculate non-adiabatic coupling
> matrix elements for open-shell molecules? 
> 
> I have tried both the DDR and NACM method to calculate the matrix elements
> but receive an error of "general contraction not implemented". 
> 
> Thanks in advance.
> 
> Dave
> ___________________________________________________________
> David Wilson                  Theoretical Chemistry Group
> 
> Chemistry Discipline          Phone  Work +61 2 4921 5467
> University of Newcastle               
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--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: (0049) 711 / 685 4400
Fax: (0049) 711 / 685 4442
email: werner at theochem.uni-stuttgart.de