[molpro-user] Printing transition density matrices

[Peter Knowles]

Yes, this can be done. Here's an example. Peter

geometry={b;h,b,2}
rhf
{mcscf;state,3}
{mrci;noexc;print,dm=2;state,3}


On 11 Nov 2010, at 20:36, Francoise Remacle wrote:

> Dear MOLPRO users,
> I would like to print the transition density matrices  at a fixed 
> geometry for an averaged MC-SCF MULTI computation. Is this possible?
> If I need to perform a CI;NOEXC computation after the MULTI, what is the 
> more efficient way to proceed.
> Many thanks in advance,
> Francoise Remacle
> 
> 
> 
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--
Prof. Peter J. Knowles             
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