Brueckner orbitals

[Andreas Hesselmann]

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  
*********************************************************