***,
memory,10,m

geometry={f;h,f,1.7}
basis=avdz

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Examples for saving correlated densities. 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! In all cases, in order to be on the safe side, one should give
! a record different from the record where SCF orbitals are stored (usually it is 2100.2).
! If several densities are saved in the same record, 
! we should tell molpro which one should be taken (by "set=y").
! The correct number can be found by inspecting the output, looking for lines like:
! Density matrix saved on record      xxxx.x (density set y)

REKORD=5000.2

! Save MP2 natural orbitals to molden.
rhf
{mp2;natorb,REKORD}
{put,molden,mp2den.molden;orbital,REKORD}

REKORD=REKORD+1
! Save MP2 and MP3 natural orbitals to molden.
rhf
{mp3;expec;core,0;natorb,REKORD}
{put,molden,mp2den_ae.molden;orbital,REKORD,set=1}
{put,molden,mp3den_ae.molden;orbital,REKORD,set=2}

REKORD=REKORD+1
! Save CCSD natural orbitals to molden. Note that a place where to save density ("dm,record"
! or "natorb,record") should be specified. Otherwise density is not saved.
rhf
{ccsd;
core,0
expec,relax
dm,REKORD ! or natorb,REKORD
}
{put,molden,ccsdden_ae.molden;orbital,REKORD}

REKORD=REKORD+1
! Save XCCSD natural orbitals to molden. Note that in this case
! "natorb,record" should be specified ("dm,record" is not enough).
rhf
{ccsd;
cprop,prop_order=-4,xden=1
natorb,REKORD
}
{put,molden,xccsdden.molden;orbital,REKORD}

REKORD=REKORD+1
! Save QCISD natural orbitals to molden. Note that cphf,2 is necessary to save QCISD density
! and that "natorb,record" ("dm,record" is not enough) should be given, so that the natural
! orbitals cab be calculated
rhf
{qcisd
cphf,2
natorb,REKORD
}
{put,molden,qciden.molden;orbital,REKORD}

REKORD=REKORD+1
! Save QCISD(T) natural orbitals to molden.
rhf
{qcisd(t)
cphf,2
natorb,REKORD
}
{put,molden,qcitden.molden;orbital,REKORD}