[molpro-user] save/relaod orbital domains? -- PART II

[Berger Raphael]

Dear Molpro-Users,

after some more trial and error, i mananged to get a liitle
step ahead (btw i use 2009.1):
---------------------------------------------------------------
***
memory,400,m
file,1,agh+_2_avdz.wf
file,2,agh+_2_avdz.gf
angstrom;
orient,noorient;
symmetry,nosym;
ragh   =    2.049180
wi     =      90.0
dih    =     180.0
geometry={
H1 ;
Ag2, H1,  ragh;
Ag3, Ag2, ragag, H1, wi;
H4, Ag3, ragh, Ag2, wi, H1, dih;
}
set,charge=0
basis={H=AVDZ,C=AVDZ,N=AVDZ,Ag=VDZ-PP;
set,dfmp
default=avdz/mp2fit
s, Ag , 0.15353000000E-01
c, 1.1, 1
p, Ag , 0.20861200000E-01
c, 1.1, 1
d, Ag , 0.35359100000E-01
c, 1.1, 1
f, Ag , 0.57147400000E-01
c, 1.1, 1
g, Ag , 0.16825000000
c, 1.1, 1
h, Ag , 0.63331600000
c, 1.1, 1
c, 1.1, 1
i, Ag , 1.1927000000
c, 1.1, 1
}
    ragag  =    10.00000
    gdirect
    hf

    {df-lmp2,scsgrd=1,nocheck,df_basis=dfmp;
     local,epart=5.0,savedom=6000.2;
     enepart}

dist=[3.30,3.40,3.50]
do i=1,#dist
    ragag=dist(i)

    gdirect
    hf

    {df-lmp2,scsgrd=1,nocheck,df_basis=dfmp;
     local,restdom=6000.2;
     enepart}

enddo
---------------------------------------------------------


Now it loads obvoiously the orbital domains, but when it comes to the 
first closer geometry I get:

--------------------------------------------------------------------------------
  Energy partitioning according to center groups not possible!
  SCS-LMP2 correlation energy:          -0.099017880401   (PS=  1.200000 
PT=  0.333333)
  SCS-LMP2 total energy:              -293.275321688653
  Energy partitioning according to connectivity
  =============================================
   ICON   RMIN    RMAX          ECORR              ESUM        NUMBER OF 
PAIRS
     0   0.000   0.000    -0.098938689415    -0.098938689415        42
   LMP2 correlation energy              -0.098938689415
  !LMP2 total energy                  -293.275242497667
---------------------------------------------------------------------------------

What might be the reason? How to solve the problem?

best regards
 	Raphael Berger


> Dear Molpro-users,
>
> for some reason I'm not able to understand the text in the
> manual regarding the loading and saving of orbital domains
> for a lmp2 calcluation. I want to calculate the interaction energy
> contributions of the correaltion energy of a (dicationic)dimer:
> First at long distance, save the orbital domains and then redo the
> calculations for shorter distances with the same monomer orbitals.
> Somehow I seem to confuse the directive/command realms. Here is my input:
>
> ------------------------------------------------
> ***
> memory,400,m
> angstrom;
> orient,noorient;
> symmetry,nosym;
> geometry={
> Ag1;
> Ag2,Ag1,r;
> }
> set,charge=2
> basis={Ag=VDZ-PP;
> set,dfmp
> default=avdz/mp2fit
> s, Ag , 0.15353000000E-01
> c, 1.1, 1
> p, Ag , 0.20861200000E-01
> c, 1.1, 1
> d, Ag , 0.35359100000E-01
> c, 1.1, 1
> f, Ag , 0.57147400000E-01
> c, 1.1, 1
> g, Ag , 0.16825000000
> c, 1.1, 1
> h, Ag , 0.63331600000
> c, 1.1, 1
> i, Ag , 1.1927000000
> c, 1.1, 1
> }
>    r=5.0
>    gdirect
>    hf
>
>    {df-lmp2,scsgrd=1,nocheck,df_basis=dfmp;
>     enepart,6,1;
>     local,save=6000.2;
>    }
>
> dist=[3.1,3.0,2.9]
> do i=1,#dist
>    r=dist(i)
>
>    gdirect
>    hf
>
>    local,start=6000.2;
>    {df-lmp2,scsgrd=1,nocheck,df_basis=dfmp;
>     enepart,6,1;
>    }
> enddo
>
> ---------------------------------------------------
>
> any help is exteremly appreciated!
>
> best regards
> 	Raphael
>
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