using DMA with transition densities

Benjamin Bouvier bouvier at
Fri Apr 26 15:33:53 BST 2002

   Dear Molpro-users,
   I have been trying to derive distributed multipoles from a transition density 
matrix, using the density,type=transition command in the DMA module. However, I 
do not seem to be able to get Molpro (v2002.1) to punch a transition density 
matrix prior to the DMA. A 2-state SA-CASSCF with keyword TRAN results in the 
calculation of the global transition dipole and of three different charge 
densities (S0, S1 and state-averaged) but no transition density matrix is 
calculated. The same goes for a MRCI (ci;trans,rec1,rec2...).
   Is it possible to compute a transition density matrix from a CAS or MRCI 
calculation for use with DMA, and if so, how can it be done ?
   Thanks for your help,

*           Benjamin BOUVIER             *
Groupe de Chimie Theorique
CEA / Saclay, Bat. 522
Tel : +33 1 69 08 37 88
Fax : +33 1 69 08 87 07
Mail: bouvier at

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