[molpro-user] Can spin-orbit coupled eigenfunctions be written to a dump record?

[elkeshavarz5 at sci.ui.ac.ir]

Dear users

Does anyone know that if it is possible to get the density matrix from  
a SO calculation and write it as a cube file?
I have tried these:
using SAVE card to save the density matrix:
{ci;hlsmat,...
save,density=5010.2}
or using DM card to save the density matrix:
{ci;hlsmat,...
dm,5010.2}

and then
{cube,s1.cube,-1;
density,5010.2}

in any case the SO coupling calculation program writes the TRANSITION  
density matrix to the record I have specified, so the cube program can  
not find the dump record it needs.
?REQUESTED DENSITY NOT FOUND IN RECORD    5010.2

I really appreciate any comment.

Regards
Elham Keshavarz







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