coupling matrix elements

Dave Wilson chdjw at
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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