[molpro-user] getting the state average MO in a multi computation

[Jacky LIEVIN]

Dear Francoise,

you can dump the state average density matrix and the corresponding LCAO matrix using the matrop utility, as in the example below.

best wishes for 2010

Jacky

***,h2o                  
gprint,orbitals,civector
r=1.85,theta=104        
geometry={o;             
          h1,O,r;
          h2,O,r,H1,theta}
basis=VDZ              
hf                       
{multi;
wf,10,1,0;state,2}
{matrop;
load,orb;
print,orb;
load,den
print,den}

Le 30 déc. 2009 à 11:29, Francoise Remacle a écrit :

> We are using molpro and the multi keyword to compute excited states.
> We then need to build a one electron rho matrix for a given 
> superposition of these excited states.
> for this, we need the LCAO coefficients of the average MO's that are 
> used to build the CSF's , whose integer occupation numbers are listed 
> below the subtitle 'CI vectors' in the molpro output.
> We would like to know which keyword we need to use to dump the matrix 
> for these LCAO coefficients.
> As far as we understand, these are not the LCAO of the state averaged 
> natural orbitals that diagonalize the state averaged rho matrix.
> Could you kindly tell us how to proceed?
> Many thanks in advance ,
> Best wishes for the New Year,
> Francoise Remacle
> 
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> Molpro-user at molpro.net
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_____________________________________
Jacky Liévin
Service de Chimie Quantique et Photophysique
Université Libre de Bruxelles, CPi 160/09
50 av F.D. Roosevelt
B-1050 Bruxelles
Belgium
Tel: +32-2-650 4089
Fax: +32-2-650 4232
_____________________________________