Brueckner orbitals

[Dave Moore]

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Hello,

	Thank you very much for your helpful reply.  I have made a little
progress, but unfortunately I am still having trouble building the
density matrix.  I think this is because the orbital occupations for
the new record formed from the brueckner coefficients are unknown ..
therefore no orbitals are used by the "DENS" command in MATROP no
matter what I specify for "occupation".  Is there any way to
determine or specify the occupations of the orbitals before I make
the call to dens?  Thank you very much for your help.

Dave Moore


- -----Original Message-----
From: owner-molprouser at tcpc3.bham.ac.uk
[mailto:owner-molprouser at tcpc3.bham.ac.uk]On Behalf Of Andreas
Hesselmann
Sent: Tuesday, September 25, 2001 8:33 AM
To: molpro-user at tcpc3.bham.ac.uk
Subject: Re: Brueckner orbitals


Hello,

there unfortuantely is no way to store the Brueckner
coefficients in a dump record. To use them in further
calculations you have to add something like:

bccd;
brueckner,2150.2
 
matrop;
load,bo,square,2150.2
save,bo,2160.1,orbitals
dens,d,bo,"occupations"
save,d,6000.2,density

into your input file. Note that noniterative triples
have no effect on the orbital rotations.
In case of MP2, however, there seems to be
no other way than changing the code to keep
the density matrix.
Perhaps something like

c------------------------------------------
c store MP2 density matrix
      if(densav.gt.0) then
        name=densav
        ifil=(densav-name)*10.1
        if(ifil.eq.0) ifil=2
        length=ntdg
        ni=0
        call sudat(ifil,name,ni)
        call reserve_dump(name,ifil,'CHARGE',length)
        call write_den(q(idpos),0,'CHARGE')
        call flush_dump
        write(iout,1) name,ifil,dump_iset
 1     format(/' Density matrix saved on  ',i8,'.',i1,
     >    ' (density set',i2,')')
      end if
c---------------------------------------------

in "mp2dip.f" manages the problem.
Best regards,

Andreas



********************************************************* 
 Andreas Hesselmann                                        
 Institut fuer Theoretische Chemie                        
 Heinrich-Heine Universitaet                              
 Universitaetsstrasse 1 / 40225 Duesseldorf          
 Phone:  +49-211 / 8111439                              
 Fax:      +49-211 / 8113466                              
 E-Mail:  andreas at theochem.uni-duesseldorf.de  
*********************************************************







 

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