[molpro-user] 1e and 2e matrix elements

David Woon davidewoon at gmail.com
Thu Aug 23 13:27:33 BST 2007

Does anyone know if it's possible to print out the matrix
elements of the one- and two-electron energies of a
converged MRCI calculation?

E_1e(i,j), for i=1, n(electrons) and j=1,N(nuclei)
E_2e(i,j), for i,j=1, n(electrons)

Dave Woon

David E. Woon, PhD
Visiting Research Scientist
Department of Chemistry
Box 92-6, CLSL
600 S. Mathews Ave.
Urbana, IL 61801
davidewoon at gmail.com
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