coupling matrix elements
chdjw at alinga.newcastle.edu.au
Wed Aug 22 08:28:56 BST 2001
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.
David Wilson Theoretical Chemistry Group
Chemistry Discipline Phone Work +61 2 4921 5467
University of Newcastle
Australia Fax +61 2 4921 5472
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